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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2107832
CHEMBL2107832
Compound Name PIMASERTIB
ChEMBL Synonyms MSC-1936369B | AS-703026 | EMD 1036239 | PIMASERTIB
Max Phase 2
Trade Names
Molecular Formula C15H15FIN3O3

Additional synonyms for CHEMBL2107832 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@@H](O)CNC(=O)c1ccncc1Nc2ccc(I)cc2F
Standard InChI InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3 ...
Download InChI
Standard InChI Key VIUAUNHCRHHYNE-JTQLQIEISA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2107832

Molecule Features

CHEMBL2107832 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

Mechanism of Action

Mechanism of Action ChEMBL Target References
Dual specificity mitogen-activated protein kinase kinase 1 inhibitor Dual specificity mitogen-activated protein kinase kinase 1 Other PubMed
Dual specificity mitogen-activated protein kinase kinase 2 inhibitor Dual specificity mitogen-activated protein kinase kinase 2 Other PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
OVARIAN NEOPLASMSD010051EFO:0001075OVARIAN CARCINOMA2ClinicalTrials
CARCINOMA, HEPATOCELLULARD006528EFO:0000182HEPATOCELLULAR CARCINOMA1ClinicalTrials
MELANOMAD008545EFO:0000389CUTANEOUS MELANOMA2ClinicalTrials
LEUKEMIA, MYELOID, ACUTED015470EFO:0000222ACUTE MYELOID LEUKEMIA2ClinicalTrials
NEOPLASMSD009369EFO:0000616NEOPLASM1ClinicalTrials

Clinical Data

ClinicalTrials.gov PIMASERTIB
The Cochrane Collaboration PIMASERTIB

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 CHEMBL2107832. 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
CHEMBL3587 Dual specificity mitogen-activated protein kinase kinase 1 Homo sapiens 1.000
CHEMBL260 MAP kinase p38 alpha Homo sapiens 0.576
CHEMBL4523 Serine/threonine-protein kinase PIM2 Homo sapiens 0.443

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3587 Dual specificity mitogen-activated protein kinase kinase 1 Homo sapiens 1.000
CHEMBL260 MAP kinase p38 alpha Homo sapiens 0.926
CHEMBL2292 Dual-specificity tyrosine-phosphorylation regulated kinase 1A Homo sapiens 0.543
CHEMBL4523 Serine/threonine-protein kinase PIM2 Homo sapiens 0.347

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
431.2 431.0142 1.17 6 94.48 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.82 3.53 3.4 3.4 2 23 0.52

Structural Alerts

There are 5 structural alerts for CHEMBL2107832. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VIUAUNHCRHHYNE-JTQLQIEISA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2107832



BindingDB 50014412
ChEBI 94793
eMolecules 32176622
EPA CompTox Dashboard DTXSID40152870
FDA SRS 6ON9RK82AL
Guide to Pharmacology 7872
IBM Patent System 55494919F7909454386D70D14813730E
LINCS LSM-5946
MolPort MolPort-009-679-510
Nikkaji J3.161.716B
PubChem 44187362
PubChem: Thomson Pharma 85183024
Selleck AS703026
SureChEMBL SCHEMBL2720659
ZINC ZINC000038226009

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