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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL19611
CHEMBL19611
Compound Name ILOMASTAT
ChEMBL Synonyms ILOMASTAT
Max Phase 0
Trade Names
Molecular Formula C20H28N4O4

Additional synonyms for CHEMBL19611 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO
Standard InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17( ...
Download InChI
Standard InChI Key NITYDPDXAAFEIT-DYVFJYSZSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL19611

Molecule Features

CHEMBL19611 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 ILOMASTAT
The Cochrane Collaboration ILOMASTAT

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 CHEMBL19611. 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
CHEMBL3392 Thermolysin Bacillus thermoproteolyticus 1.000
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 1.000
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 1.000
CHEMBL4073 Matrix metalloproteinase 7 Homo sapiens 1.000
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 1.000
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 1.000
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 1.000
CHEMBL3768 Neprilysin Oryctolagus cuniculus 1.000
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 1.000
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 1.000
CHEMBL3869 Matrix metalloproteinase 14 Homo sapiens 1.000
CHEMBL3369 Neprilysin Rattus norvegicus 1.000
CHEMBL4130 Endothelin receptor ET-A Sus scrofa 1.000
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 1.000
CHEMBL2940 Immunoglobulin epsilon Fc receptor Homo sapiens 1.000
CHEMBL2590 Aminopeptidase N Sus scrofa 1.000
CHEMBL2871 Cholecystokinin A receptor Rattus norvegicus 1.000
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 1.000
CHEMBL3837 Cathepsin L Homo sapiens 1.000
CHEMBL3891 Calpain 1 Homo sapiens 1.000



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 1.000
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 1.000
CHEMBL3869 Matrix metalloproteinase 14 Homo sapiens 1.000
CHEMBL2940 Immunoglobulin epsilon Fc receptor Homo sapiens 1.000
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 1.000
CHEMBL4073 Matrix metalloproteinase 7 Homo sapiens 1.000
CHEMBL3392 Thermolysin Bacillus thermoproteolyticus 1.000
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 1.000
CHEMBL3768 Neprilysin Oryctolagus cuniculus 1.000
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 1.000
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 1.000
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 1.000
CHEMBL4130 Endothelin receptor ET-A Sus scrofa 1.000
CHEMBL3369 Neprilysin Rattus norvegicus 1.000
CHEMBL2590 Aminopeptidase N Sus scrofa 1.000
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 1.000
CHEMBL2854 Cholecystokinin B receptor Mus musculus 1.000
CHEMBL3891 Calpain 1 Homo sapiens 1.000
CHEMBL3501 Cholecystokinin A receptor Cavia porcellus 1.000
CHEMBL259 Melanocortin receptor 4 Homo sapiens 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
388.5 388.2111 1.5 9 123.32 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 5 0 8 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.16 - 2.05 2.04 2 28 0.33

Structural Alerts

There are 7 structural alerts for CHEMBL19611. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NITYDPDXAAFEIT-DYVFJYSZSA-N
PubChem SID: 144205608 SID: 26756835 SID: 50111444

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL19611



ACToR 142880-36-2
BindingDB 234334 50062351
Brenda 81829 1952 59620 6175 107490 19656
ChEBI 137236
ChemicalBook CB11178927
DrugBank DB02255
eMolecules 1934771
EPA CompTox Dashboard DTXSID0046353
FDA SRS I0403ML141
Guide to Pharmacology 7409
IBM Patent System E4DF20DBC27209BC977116D7E20D2C63
LINCS LSM-3143
Mcule MCULE-7915031626
MolPort MolPort-006-822-517
Nikkaji J601.478J
PDBe GM6
PubChem 132519
PubChem: Drugs of the Future 12014779
PubChem: Thomson Pharma 14902905 14878422
Selleck gm6001
SureChEMBL SCHEMBL35303
ZINC ZINC000003780014

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