Compound Detail

CHEMBL76043

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CC1(C)C(=O)NC(=O)N1CC(CS(=O)(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL76043
Phase	Preclinical
Structure Type	MOL
InChI Key	JGARQZXVQXLEJV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

529.5

MW (Da)

2.57

ALogP

HBA

HBD

133.3

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Matrix metalloproteinase-9 CHEMBL321	IC50	9.47	9.47	0.3	1
72 kDa type IV collagenase CHEMBL333	IC50	9.07	9.07	0.9	1
Interstitial collagenase CHEMBL332	IC50	7.09	7.09	82.0	1

Parameter	Value	Units	Species
AUC	2647.45	ng.hr.mL-1	Simiiformes

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-9	IC50	=	0.34	nM	9.47	In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using flu...	11754593
72 kDa type IV collagenase	IC50	=	0.86	nM	9.07	In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using flu...	11754593
Interstitial collagenase	IC50	=	82.0	nM	7.09	In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a f...	11754593

PubMed	DOI	Target Context	# Activities
11754593	10.1021/jm0103920	Interstitial collagenase	1
11754593	10.1021/jm0103920	72 kDa type IV collagenase	1
11754593	10.1021/jm0103920	Matrix metalloproteinase-9	1
11754593	10.1021/jm0103920	ADMET	1

Data from ChEMBL 36 via Core Engine