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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL118218
CHEMBL118218
Compound Name IROFULVEN
ChEMBL Synonyms Irofulven | MGI 114
Max Phase 3
Trade Names
Molecular Formula C15H18O3

Additional synonyms for CHEMBL118218 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
Standard InChI InChI=1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3, ...
Download InChI
Standard InChI Key NICJCIQSJJKZAH-AWEZNQCLSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL118218

Molecule Features

CHEMBL118218 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
NEOPLASMSD009369EFO:0000616NEOPLASM1ClinicalTrials
BREAST NEOPLASMSD001943EFO:0000305BREAST CARCINOMA2ClinicalTrials
LUNG NEOPLASMSD008175EFO:0001071LUNG CARCINOMA2ClinicalTrials
COLORECTAL NEOPLASMSD015179EFO:0000365COLORECTAL ADENOCARCINOMA2ClinicalTrials
PANCREATIC NEOPLASMSD010190EFO:0002618PANCREATIC CARCINOMA3ClinicalTrials

Clinical Data

ClinicalTrials.gov IROFULVEN
The Cochrane Collaboration IROFULVEN

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 CHEMBL118218. 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
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.977
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 0.927
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.675

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.998
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 0.899
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 0.533
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.228

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
246.3 246.1256 1.37 1 57.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.48 - 1.13 1.13 0 18 0.73

Structural Alerts

There are 3 structural alerts for CHEMBL118218. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NICJCIQSJJKZAH-AWEZNQCLSA-N
PubChem SID: 520035
Wikipedia Irofulven

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL118218



ACToR 158440-71-2
BindingDB 50410835
Brenda 62867 34582 41293
ChEBI 135002
DrugBank DB05786
DrugCentral 1483
eMolecules 36758605
EPA CompTox Dashboard DTXSID50166423
FDA SRS 6B799IH05A
IBM Patent System 32F27292F4DE1F0FB969A068A676E693
Nikkaji J805.233F
PubChem 148189
PubChem: Thomson Pharma 15221089
SureChEMBL SCHEMBL8800
ZINC ZINC000003916310

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