Compound Detail

CHEMBL78052

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CS(=O)(=O)N1CCN(CCC(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL78052
Phase	Preclinical
Structure Type	MOL
InChI Key	GSMKHTZLWUPIAS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

595.6

MW (Da)

2.33

ALogP

HBA

HBD

133.8

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	IC50	9.48	9.48	0.3	1
Matrix metalloproteinase-9 CHEMBL321	IC50	9.1	9.1	0.8	2
Interstitial collagenase CHEMBL332	IC50	4.3	4.3	50000.0	1

Parameter	Value	Units	Species
AUC	24420.42	ng.hr.mL-1	Simiiformes

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	IC50	=	0.33	nM	9.48	In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using flu...	11754593
Matrix metalloproteinase-9	IC50	=	0.79	nM	9.1	In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using flu...	11754593
Matrix metalloproteinase-9	IC50	=	0.79	nM	9.1	Inhibition of MMP9	24900330
Interstitial collagenase	IC50	=	50000.0	nM	4.3	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
24900330	10.1021/ml200031m	Matrix metalloproteinase-9	1

Data from ChEMBL 36 via Core Engine