Compound Detail

CHEMBL313776

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CC(NC(=O)C(Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1nnc(S)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL313776
Phase	Preclinical
Structure Type	MOL
InChI Key	IKFXTEOZLBAELL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

552.6

MW (Da)

1.71

ALogP

HBA

HBD

159.2

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neutrophil collagenase CHEMBL4588	Ki	7.0	7.0	100.0	1
Collagenase ColH CHEMBL4630869	Ki	6.7	6.7	200.0	1
Unchecked CHEMBL612545	Ki	6.7	6.7	200.0	1
72 kDa type IV collagenase CHEMBL333	Ki	5.7	5.7	2000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neutrophil collagenase	Ki	=	100.0	nM	7.0	Inhibition of human MMP-8 assessed as inhibition constant using AcProLeuGly-S-Le...	36154055
Unchecked	Ki	=	200.0	nM	6.7	Inhibition of Clostridium histolyticum collagenase using FALGPA as substrate by ...	32470298
Collagenase ColH	Ki	=	200.0	nM	6.7	Inhibition of Clostridium histolyticum CoLH assessed as inhibition constant usin...	36154055
72 kDa type IV collagenase	Ki	=	2000.0	nM	5.7	Inhibition of human MMP-2 assessed as inhibition constant using AcProLeuGly-S-Le...	36154055

PubMed	DOI	Target Context	# Activities
32470298	10.1021/acs.jmedchem.0c00584	Unchecked	1
36154055	10.1021/acs.jmedchem.2c00785	72 kDa type IV collagenase	1
36154055	10.1021/acs.jmedchem.2c00785	Neutrophil collagenase	1
36154055	10.1021/acs.jmedchem.2c00785	Collagenase ColH	1

Data from ChEMBL 36 via Core Engine