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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL279785
CHEMBL279785
Compound Name MARIMASTAT
ChEMBL Synonyms Marimastat | BB-2516
Max Phase 3
Trade Names
Molecular Formula C15H29N3O5

Additional synonyms for CHEMBL279785 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
Standard InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11 ...
Download InChI
Standard InChI Key OCSMOTCMPXTDND-OUAUKWLOSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL279785

Molecule Features

CHEMBL279785 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
Matrix metalloproteinase 12 inhibitor Matrix metalloproteinase 12 PubMed PubMed PubMed
Matrix metalloproteinase 3 inhibitor Matrix metalloproteinase 3 PubMed PubMed PubMed
Matrix metalloproteinase 7 inhibitor Matrix metalloproteinase 7 PubMed PubMed PubMed
Matrix metalloproteinase 9 inhibitor Matrix metalloproteinase 9 PubMed PubMed PubMed
Matrix metalloproteinase-1 inhibitor Matrix metalloproteinase-1 PubMed PubMed PubMed
Matrix metalloproteinase-2 inhibitor Matrix metalloproteinase-2 PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Breast NeoplasmsD001943EFO:0000305breast carcinoma3ClinicalTrials
Lung NeoplasmsD008175EFO:0001071lung carcinoma3ClinicalTrials

Clinical Data

ClinicalTrials.gov MARIMASTAT
The Cochrane Collaboration MARIMASTAT

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 CHEMBL279785. 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
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 1.000
CHEMBL4073 Matrix metalloproteinase 7 Homo sapiens 1.000
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 1.000
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 1.000
CHEMBL2940 Immunoglobulin epsilon Fc receptor Homo sapiens 1.000
CHEMBL3706 ADAM17 Homo sapiens 1.000
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 1.000
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 1.000
CHEMBL3869 Matrix metalloproteinase 14 Homo sapiens 1.000
CHEMBL4647 Peptide deformylase mitochondrial Homo sapiens 1.000
CHEMBL4117 Zinc aminopeptidase Plasmodium falciparum FcB1/Columbia 1.000
CHEMBL2714 Pepsin A Sus scrofa 1.000
CHEMBL3392 Thermolysin Bacillus thermoproteolyticus 1.000
CHEMBL4106 Cathepsin D Bos taurus 1.000
CHEMBL1649054 Peptide deformylase Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) 1.000
CHEMBL280 Matrix metalloproteinase 13 Homo sapiens 1.000
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 1.000
CHEMBL1795101 Peptide deformylase Escherichia coli 0.999
CHEMBL3351204 Peptidase 1 Dermatophagoides pteronyssinus 0.992
CHEMBL2590 Aminopeptidase N Sus scrofa 0.986



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 1.000
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 1.000
CHEMBL2940 Immunoglobulin epsilon Fc receptor Homo sapiens 1.000
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 1.000
CHEMBL4073 Matrix metalloproteinase 7 Homo sapiens 1.000
CHEMBL3706 ADAM17 Homo sapiens 1.000
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 1.000
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 1.000
CHEMBL4647 Peptide deformylase mitochondrial Homo sapiens 1.000
CHEMBL3869 Matrix metalloproteinase 14 Homo sapiens 1.000
CHEMBL4117 Zinc aminopeptidase Plasmodium falciparum FcB1/Columbia 1.000
CHEMBL3392 Thermolysin Bacillus thermoproteolyticus 1.000
CHEMBL2714 Pepsin A Sus scrofa 1.000
CHEMBL4106 Cathepsin D Bos taurus 1.000
CHEMBL280 Matrix metalloproteinase 13 Homo sapiens 1.000
CHEMBL1649054 Peptide deformylase Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) 1.000
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 1.000
CHEMBL1795101 Peptide deformylase Escherichia coli 0.999
CHEMBL2590 Aminopeptidase N Sus scrofa 0.999
CHEMBL2857 Human rhinovirus A protease Human rhinovirus sp. 0.998

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
331.4 331.2107 -0.21 7 127.76 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.44 - 1.31 1.31 0 23 0.33

Structural Alerts

There are 7 structural alerts for CHEMBL279785. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OCSMOTCMPXTDND-OUAUKWLOSA-N
PubChem SID: 136949642
Wikipedia Marimastat

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL279785



ACToR 154039-60-8 15039-60-8
BindingDB 50063917
Brenda 113042 3900
ChEBI 50662
DrugBank DB00786
eMolecules 31634939
EPA CompTox Dashboard DTXSID20165524
FDA SRS D5EQV23TDS
Guide to Pharmacology 5220
Human Metabolome Database HMDB0014924
IBM Patent System 05F6C75767E102DB0EEB531BF2CD1BDB
LINCS LSM-45636
MolPort MolPort-006-167-635
Nikkaji J930.059G
PDBe 097
PharmGKB PA164748329
PubChem 119031
PubChem: Thomson Pharma 14801947 14924356
Selleck marimastat
SureChEMBL SCHEMBL34033
ZINC ZINC000001544157

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