Compound Detail

CHEMBL75567

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL75567
Phase	Preclinical
Structure Type	MOL
InChI Key	YUAGFRRWRZNRHN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

462.4

MW (Da)

2.93

ALogP

HBA

HBD

96.4

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Matrix metalloproteinase-9 CHEMBL321	IC50	9.05	9.05	0.9	2
72 kDa type IV collagenase CHEMBL333	IC50	8.89	8.89	1.3	1
Interstitial collagenase CHEMBL332	IC50	5.28	5.28	5200.0	1

Parameter	Value	Units	Species
AUC	1387.35	ng.hr.mL-1	Simiiformes
T1/2	2.2	hr	Macaca fascicularis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-9	IC50	=	0.9	nM	9.05	In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using flu...	11754593
Matrix metalloproteinase-9	IC50	=	0.9	nM	9.05	Inhibition of MMP9	24900330
72 kDa type IV collagenase	IC50	=	1.3	nM	8.89	In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using flu...	11754593
Interstitial collagenase	IC50	=	5200.0	nM	5.28	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
11754593	10.1021/jm0103920	ADMET	1
24900330	10.1021/ml200031m	Matrix metalloproteinase-9	1

Data from ChEMBL 36 via Core Engine