Compound Detail

CHEMBL307413

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O=CN(O)C(CO)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL307413
Phase	Preclinical
Structure Type	MOL
InChI Key	VWWHTVYUWIWLPA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

435.4

MW (Da)

2.36

ALogP

HBA

HBD

113.4

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Matrix metalloproteinase-9 CHEMBL321	IC50	9.59	9.59	0.3	2
72 kDa type IV collagenase CHEMBL333	IC50	9.46	9.46	0.3	1
Interstitial collagenase CHEMBL332	IC50	5.35	5.35	4500.0	1

Parameter	Value	Units	Species
T1/2	1.0	hr	Macaca fascicularis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-9	IC50	=	0.26	nM	9.59	In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using flu...	11754593
Matrix metalloproteinase-9	IC50	=	0.26	nM	9.59	Inhibition of MMP9	24900330
72 kDa type IV collagenase	IC50	=	0.35	nM	9.46	In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using flu...	11754593
Interstitial collagenase	IC50	=	4500.0	nM	5.35	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	Cynomolgus monkey	1
24900330	10.1021/ml200031m	Matrix metalloproteinase-9	1

Data from ChEMBL 36 via Core Engine