Compound Detail

CHEMBL316978

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CC(C)CN(C(CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(Br)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL316978
Phase	Preclinical
Structure Type	MOL
InChI Key	KCKFHONGIZWYTN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

515.5

MW (Da)

4.29

ALogP

HBA

HBD

86.7

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Matrix metalloproteinase-9 CHEMBL321	IC50	8.37	8.37	4.3	1
Collagenase 3 CHEMBL280	IC50	7.85	7.85	14.0	1
Stromelysin-1 CHEMBL283	IC50	7.82	7.82	15.1	1
72 kDa type IV collagenase CHEMBL333	IC50	7.8	7.8	16.0	1
Interstitial collagenase CHEMBL332	IC50	6.79	6.79	164.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-9	IC50	=	4.3	nM	8.37	In vitro inhibition of human matrix metalloprotease-9	11543675
Collagenase 3	IC50	=	14.0	nM	7.85	In vitro inhibition of human matrix metalloprotease-13	11543675
Stromelysin-1	IC50	=	15.1	nM	7.82	In vitro inhibitory activity against matrix metalloprotease-3	11543675
72 kDa type IV collagenase	IC50	=	16.0	nM	7.8	In vitro inhibition of human matrix metalloprotease-2	11543675
Interstitial collagenase	IC50	=	164.0	nM	6.79	In vitro inhibition of human matrix metalloprotease-1	11543675

PubMed	DOI	Target Context	# Activities
11543675	10.1021/jm010097f	Interstitial collagenase	1
11543675	10.1021/jm010097f	72 kDa type IV collagenase	1
11543675	10.1021/jm010097f	Stromelysin-1	1
11543675	10.1021/jm010097f	Matrix metalloproteinase-9	1
11543675	10.1021/jm010097f	Collagenase 3	1

Data from ChEMBL 36 via Core Engine