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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL34234
CHEMBL34234
Compound Name IBROLIPIM
ChEMBL Synonyms IBROLIPIM | OPF 009 | NO-1886
Max Phase 0
Trade Names
Molecular Formula C19H20BrN2O4P

Additional synonyms for CHEMBL34234 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOP(=O)(Cc1ccc(cc1)C(=O)Nc2ccc(Br)cc2C#N)OCC
Standard InChI InChI=1S/C19H20BrN2O4P/c1-3-25-27(24,26-4-2)13-14-5-7-15(8-6 ...
Download InChI
Standard InChI Key KPRTURMJVWXURQ-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL34234

Molecule Features

CHEMBL34234 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov IBROLIPIM
The Cochrane Collaboration IBROLIPIM

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 CHEMBL34234. 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 0.983
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.801

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3587 Dual specificity mitogen-activated protein kinase kinase 1 Homo sapiens 0.975
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.905
CHEMBL1293316 Relaxin receptor 1 Homo sapiens 0.571
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.330

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
451.3 450.0344 5.34 8 88.42 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 1 6 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.51 - 2.21 2.21 2 27 0.55

Structural Alerts

There are 7 structural alerts for CHEMBL34234. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KPRTURMJVWXURQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL34234



ACToR 133208-93-2
eMolecules 10492440
EPA CompTox Dashboard DTXSID20157989
FDA SRS 07H1561618
IBM Patent System 459B6E8BA4257ACD170F74B316178476
Mcule MCULE-4026084248
Nikkaji J692.960E
PubChem 131601
PubChem: Drugs of the Future 12014571
PubChem: Thomson Pharma 14906523
SureChEMBL SCHEMBL493918
ZINC ZINC000001552570

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