ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL115653
CHEMBL115653
Compound Name CIPEMASTAT
ChEMBL Synonyms Cipemastat | RO 32-3555/000 | Ro-32-03555 | TROCADE
Max Phase 0
Trade Names
Molecular Formula C22H36N4O5

Additional synonyms for CHEMBL115653 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)N(C[C@@H]([C@@H](CC2CCCC2)C(=O)N3CCCCC3)C(=O)NO)C(=O ...
Download SMILES
Standard InChI InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18( ...
Download InChI
Standard InChI Key GFUITADOEPNRML-SJORKVTESA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL115653

Molecule Features

CHEMBL115653 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

Clinical Data

ClinicalTrials.gov CIPEMASTAT
The Cochrane Collaboration CIPEMASTAT

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 CHEMBL115653. 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
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 1.000
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 1.000
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 1.000
CHEMBL4073 Matrix metalloproteinase 7 Homo sapiens 1.000
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 0.999
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.999
CHEMBL3706 ADAM17 Homo sapiens 0.999
CHEMBL4478 Voltage-gated N-type calcium channel alpha-1B subunit Homo sapiens 0.953
CHEMBL280 Matrix metalloproteinase 13 Homo sapiens 0.835
CHEMBL5028 ADAM10 Homo sapiens 0.454
CHEMBL204 Thrombin Homo sapiens 0.243
CHEMBL5462 Baculoviral IAP repeat-containing protein 2 Homo sapiens 0.207



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 1.000
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 1.000
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 1.000
CHEMBL4073 Matrix metalloproteinase 7 Homo sapiens 1.000
CHEMBL3706 ADAM17 Homo sapiens 0.998
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 0.996
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.996
CHEMBL5028 ADAM10 Homo sapiens 0.911
CHEMBL280 Matrix metalloproteinase 13 Homo sapiens 0.892
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 0.620
CHEMBL5462 Baculoviral IAP repeat-containing protein 2 Homo sapiens 0.560
CHEMBL4478 Voltage-gated N-type calcium channel alpha-1B subunit Homo sapiens 0.496
CHEMBL1795101 Peptide deformylase Escherichia coli 0.266

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
436.6 436.2686 1.67 7 110.26 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.16 - 2.06 2.05 0 31 0.36

Structural Alerts

There are 7 structural alerts for CHEMBL115653. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GFUITADOEPNRML-SJORKVTESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL115653



BindingDB 30344
Brenda 37419
eMolecules 31206071
FDA SRS 02HQ4TYQ60
Guide to Pharmacology 6466
IBM Patent System 22420EE713869C3F63E39724C57602DE
Nikkaji J846.779J
PubChem 9824350
PubChem: Thomson Pharma 14783449 14856881
SureChEMBL SCHEMBL7088217
ZINC ZINC000000600699

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