Compound Detail

CHEMBL3037894

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CS(=O)(=O)N1CCC[C@H]1[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3037894
Phase	Preclinical
Structure Type	MOL
InChI Key	MTYCIOUNOCYLSE-VQTJNVASSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

552.5

MW (Da)

2.79

ALogP

HBA

HBD

130.5

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	IC50	8.72	8.72	1.9	1
Matrix metalloproteinase-9 CHEMBL321	IC50	8.7	8.7	2.0	1
Interstitial collagenase CHEMBL332	IC50	5.1	5.1	8000.0	1

Parameter	Value	Units	Species
AUC	13261.2	ng.hr.mL-1	Simiiformes

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	IC50	=	1.9	nM	8.72	In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using flu...	11754593
Matrix metalloproteinase-9	IC50	=	2.0	nM	8.7	In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using flu...	11754593
Interstitial collagenase	IC50	=	8000.0	nM	5.1	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