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MARIMASTAT

Compound

Name and Classification

ID: CHEMBL279785

Name: MARIMASTAT

Max Phase:

Phase 3 Learn more

Molecular Formula: C15H29N3O5

Molecular Weight: 331.41

Molecule Type: Small molecule

Synonyms and Trade Names:

BB 2516 BB-2516 GI 5712 GI-5712 KB-R 8898

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

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Scientific Literature PubChem BioAssays SARS-CoV-2 Screening Data United States Adopted Names (USAN) Clinical Candidate Compounds Fraunhofer Institute HDAC6 screening IMI-CARE SARS-CoV-2 Data

Alternative Forms

Alternative forms of compound CHEMBL279785

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Parent:

CHEMBL279785

MARIMASTAT

Similar Compounds

Compounds similar to CHEMBL279785

Compounds with at least 85% similarity.

Browse All REST Service Call

CHEMBL3828531

Similarity: 100.00

CHEMBL115189

Similarity: 100.00

1 - 2 out of 2

Activity Charts

Bioactivity Summary

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Total

198

IC50

Inhibition

Activity

Cmax

Hepatotoxicity

T1/2

AUC

Hepatotoxicity (acute)

Hepatotoxicity (moderate)

Hepatotoxicity (animal toxicity known)

Hepatotoxicity (association with vascular disease)

Hepatotoxicity (benign tumour)

Hepatotoxicity (choleostasis)

Hepatotoxicity (chronic liver disease)

Hepatotoxicity (cirrhosis)

Hepatotoxicity (comment)

Hepatotoxicity (cytolytic)

Other

Assay Summary

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Total

193

B - Binding

T - Toxicity

F - Functional

A - ADME

Target Summary

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Total

Enzyme

N/A

Epigenetic regulator

Secreted protein

Literature

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Interval Size (1)

Total

Journal:

Bioorg Med Chem Lett

J Med Chem

N/A

Eur J Med Chem

Gastroenterol Clin Biol

Bioorg Med Chem

Chem Res Toxicol

J Nat Prod

Items with no Year (1)

The table below displays ChEMBL targets which are predicted to interact with MARIMASTAT (CHEMBL279785). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not MARIMASTAT (CHEMBL279785) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4

Target	Target Pref. Name	Confidence 70%	Confidence 80%	Confidence 90%	Activity Threshold
CHEMBL2902	Dihydrofolate reductase	inactive	inactive	inactive	6
CHEMBL2725	Beta-lactamase	inactive	inactive	both	6
CHEMBL5062	Coagulation factor X	empty	active	active	6.5
CHEMBL1947	Thyroid hormone receptor beta-1	empty	inactive	inactive	7
CHEMBL2157850	Ubiquitin carboxyl-terminal hydrolase 7	empty	inactive	inactive	6

Calculated Properties

Molecular Weight:

331.41

Molecular Weight (Monoisotopic):

331.2107

AlogP:

-0.21

#Rotatable Bonds:

Polar Surface Area:

127.76

Molecular Species:

NEUTRAL

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

8.61

CX Basic pKa:

CX LogP:

-0.06

CX LogD:

-0.08

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.33

Np Likeness Score:

0.53

Structural Alerts

Alert Set	Priority	Alerts
BMS	7	Alert ID: 81171668 Alert Name: hydroxamate_warhead 1 1 out of 1
Dundee	4	Alert ID: 79829974 Alert Name: hydroxamic acid 1 Alert ID: 80415981 Alert Name: Oxygen-nitrogen single bond 2 1 - 2 out of 2
MLSMR	3	Alert ID: 82128281 Alert Name: Long aliphatic chain 1 Alert ID: 83415761 Alert Name: Dipeptide 2 1 - 2 out of 2