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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL75094
CHEMBL75094
Compound Name PRINOMASTAT
ChEMBL Synonyms Prinomastat | AG3340
Max Phase 3
Trade Names
Molecular Formula C18H21N3O5S2

Additional synonyms for CHEMBL75094 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c2ccc(Oc3ccncc3)cc2
Standard InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18) ...
Download InChI
Standard InChI Key YKPYIPVDTNNYCN-INIZCTEOSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL75094

Molecule Features

CHEMBL75094 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
Lung NeoplasmsD008175EFO:0001071lung carcinoma3ClinicalTrials
GliomaD005910EFO:0000326central nervous system cancer2ClinicalTrials
Prostatic NeoplasmsD011471EFO:0001663prostate carcinoma3ClinicalTrials

Clinical Data

ClinicalTrials.gov PRINOMASTAT
The Cochrane Collaboration PRINOMASTAT

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 CHEMBL75094. 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
CHEMBL280 Matrix metalloproteinase 13 Homo sapiens 1.000
CHEMBL3706 ADAM17 Homo sapiens 1.000
CHEMBL4073 Matrix metalloproteinase 7 Homo sapiens 1.000
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 1.000
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 1.000
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 1.000
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 1.000
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 1.000
CHEMBL3869 Matrix metalloproteinase 14 Homo sapiens 1.000
CHEMBL2200 Matrix metalloproteinase 16 Homo sapiens 0.962



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL280 Matrix metalloproteinase 13 Homo sapiens 1.000
CHEMBL3706 ADAM17 Homo sapiens 1.000
CHEMBL4073 Matrix metalloproteinase 7 Homo sapiens 1.000
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 1.000
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 1.000
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 1.000
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 1.000
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 1.000
CHEMBL3869 Matrix metalloproteinase 14 Homo sapiens 1.000
CHEMBL2200 Matrix metalloproteinase 16 Homo sapiens 0.999
CHEMBL5982 ADAM9 Homo sapiens 0.303

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
423.5 423.0923 2.26 5 108.83 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.24 5.33 4.29 4.28 2 28 0.56

Structural Alerts

There are 6 structural alerts for CHEMBL75094. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YKPYIPVDTNNYCN-INIZCTEOSA-N
Wikipedia Prinomastat

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL75094



ACToR 192329-42-3
BindingDB 50082556
Brenda 59871
ChEBI 138885
DrugBank DB05100
EPA CompTox Dashboard DTXSID3043946
FDA SRS 10T6626FRK
Guide to Pharmacology 6505
IBM Patent System 190C28AAF0243850E09DFEEE43E76007
MolPort MolPort-000-883-336
Nikkaji J1.207.127B
PDBe PN0
PubChem 466151
PubChem: Drugs of the Future 12015024
PubChem: Thomson Pharma 14880453
SureChEMBL SCHEMBL115696
ZINC ZINC000000580328

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