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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL810
CHEMBL810
Compound Name TEMOZOLOMIDE
ChEMBL Synonyms TEMODAL | M&B 39831 | TEMOMEDAC | M-39831 | SCH 52365 | TEMOZOLOMIDE | TEMODAR | CCRG-81045
Max Phase 4 (Approved)
Trade Names TEMOMEDAC | TEMOZOLOMIDE | TEMODAL | TEMODAR
Molecular Formula C6H6N6O2

Additional synonyms for CHEMBL810 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1N=Nc2c(ncn2C1=O)C(=O)N
Standard InChI InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2 ...
Download InChI
Standard InChI Key BPEGJWRSRHCHSN-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL810

Molecule Features

CHEMBL810 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:Y Oral:Y Parenteral:Y Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
DNA inhibitor DNA DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
GlioblastomaD005909EFO:0000519glioblastoma multiforme3ClinicalTrials
Hereditary Breast and Ovarian Cancer SyndromeD061325Orphanet:145Hereditary breast and ovarian cancer syndrome2ClinicalTrials
OligodendrogliomaD009837EFO:0000630oligoastrocytoma3ClinicalTrials
Pancreatic NeoplasmsD010190EFO:0002618pancreatic carcinoma2ClinicalTrials
RhabdomyosarcomaD012208EFO:0002918rhabdomyosarcoma2ClinicalTrials
Rhabdomyosarcoma, AlveolarD018232EFO:0000248alveolar rhabdomyosarcoma2ClinicalTrials
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma3ClinicalTrials
Choroid Plexus NeoplasmsD016545EFO:0007206choroid plexus cancer3ClinicalTrials
Colorectal NeoplasmsD015179EFO:1001951colorectal carcinoma2ClinicalTrials
GliomaD005910EFO:0000326central nervous system cancer3ClinicalTrials
Leukemia, Myeloid, AcuteD015470EFO:0000222acute myeloid leukemia2ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm2ClinicalTrials
Neurofibromatosis 1D009456Orphanet:636Neurofibromatosis type 12ClinicalTrials
Ovarian NeoplasmsD010051EFO:0001075ovarian carcinoma2ClinicalTrials
Rectal NeoplasmsD012004EFO:1000657rectum cancer2ClinicalTrials
Brain Stem NeoplasmsD020295EFO:1001767brain stem neoplasm2ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma2ClinicalTrials
Carcinoma, HepatocellularD006528EFO:0000182hepatocellular carcinoma2ClinicalTrials
LeukemiaD007938EFO:0000565leukemia2ClinicalTrials
MelanomaD008545EFO:0000389cutaneous melanoma3ClinicalTrials
Neuroendocrine TumorsD018358EFO:1001901neuroendocrine neoplasm2ClinicalTrials
RetinoblastomaD012175Orphanet:790Retinoblastoma2ClinicalTrials
Sarcoma, EwingD012512EFO:0000174Ewing sarcoma2ClinicalTrials
AstrocytomaD001254EFO:0000272astrocytoma3ClinicalTrials
MelanomaD008545EFO:0002617metastatic melanoma3ClinicalTrials
Neuroendocrine TumorsD018358EFO:1000045pancreatic neuroendocrine tumor2ClinicalTrials
Rhabdomyosarcoma, EmbryonalD018233EFO:0000437embryonal rhabdomyosarcoma2ClinicalTrials
Small Cell Lung CarcinomaD055752EFO:0000702small cell lung carcinoma2ClinicalTrials
Brain DiseasesD001927EFO:0005774brain disease2ClinicalTrials
EpendymomaD004806EFO:1000028ependymoma1ClinicalTrials
MedulloblastomaD008527EFO:0002939medulloblastoma2ClinicalTrials
MelanomaD008545EFO:0000756melanoma3ClinicalTrials
OligodendrogliomaD009837EFO:0000632oligodendroglioma3ClinicalTrials
AstrocytomaD001254EFO:0002499anaplastic astrocytoma3ClinicalTrials
Gastrointestinal Stromal TumorsD046152Orphanet:44890Gastrointestinal stromal tumor2ClinicalTrials
GliomaD005910EFO:0005543glioma3ClinicalTrials
GliosarcomaD018316EFO:1001465gliosarcoma3ClinicalTrials
LymphomaD008223EFO:0000574lymphoma2ClinicalTrials
Prostatic NeoplasmsD011471EFO:0001663prostate carcinoma1ClinicalTrials
SarcomaD012509EFO:0000691sarcoma2ClinicalTrials
Spinal Cord NeoplasmsD013120EFO:0003828spinal cord neoplasm2ClinicalTrials
Myelodysplastic SyndromesD009190EFO:0000198myelodysplastic syndrome2ClinicalTrials
NeoplasmsD009369EFO:0000311cancer2ClinicalTrials
PinealomaD010871EFO:1000475Pineoblastoma2ClinicalTrials
Brain NeoplasmsD001932EFO:0003833brain neoplasm3ClinicalTrials
Lung NeoplasmsD008175EFO:0001071lung carcinoma2ClinicalTrials
NeuroblastomaD009447EFO:0000621neuroblastoma2ClinicalTrials
OligodendrogliomaD009837EFO:0002501anaplastic oligodendroglioma3ClinicalTrials

Clinical Data

ClinicalTrials.gov TEMOZOLOMIDE
The Cochrane Collaboration TEMOZOLOMIDE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL810. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL5938 Serine/threonine-protein kinase PLK2 Homo sapiens 0.391
CHEMBL4897 Serine/threonine-protein kinase PLK3 Homo sapiens 0.295
CHEMBL4409 Phosphodiesterase 10A Homo sapiens 0.202

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5938 Serine/threonine-protein kinase PLK2 Homo sapiens 0.214
CHEMBL4897 Serine/threonine-protein kinase PLK3 Homo sapiens 0.203

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
194.2 194.0552 -2.08 1 108.17 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -1.27 -1.27 2 14 0.56

Structural Alerts

There are 1 structural alerts for CHEMBL810. To view alerts please click here.

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 - ANTINEOPLASTIC AGENTS
L01A - ALKYLATING AGENTS
L01AX - Other alkylating agents
L01AX03 - temozolomide

ChemSpider ChemSpider:BPEGJWRSRHCHSN-UHFFFAOYSA-N
DailyMed temozolomide
PubChem SID: 170464968 SID: 174007391 SID: 26719845 SID: 465959 SID: 50112683 SID: 99355753
Wikipedia Temozolomide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL810



ACToR 85622-93-1
BindingDB 50034562
Brenda 18217
ChEBI 72564
ChemicalBook CB2708199
DrugBank DB00853
DrugCentral 2589
eMolecules 745657
EPA CompTox Dashboard DTXSID5043714
FDA SRS YF1K15M17Y
Guide to Pharmacology 7301
Human Metabolome Database HMDB0014991
IBM Patent System 11B3E26C8870CE914F4EAC6D4630B399
LINCS LSM-4590
Mcule MCULE-9414994158
MolPort MolPort-003-850-406
NIH Clinical Collection SAM001246636
Nikkaji J171.234I
PharmGKB PA451609
PubChem 5394
PubChem: Drugs of the Future 12013608
PubChem: Thomson Pharma 15171582
Selleck Methazolastone
SureChEMBL SCHEMBL3739
ZINC ZINC000001482184

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/BPEGJWRSRHCHSN-UHFFFAOYSA-N spacer
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