Compound Detail

CHEMBL75487

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(-c3cccc(CC#N)c3)cc2)N(O)C=O)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL75487
Phase	Preclinical
Structure Type	MOL
InChI Key	IAPIGLKJGZQTIG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.5

MW (Da)

1.74

ALogP

HBA

HBD

147.9

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	IC50	9.46	9.46	0.3	1
Matrix metalloproteinase-9 CHEMBL321	IC50	9.04	9.04	0.9	1
Interstitial collagenase CHEMBL332	IC50	7.11	7.11	78.0	1

Parameter	Value	Units	Species
T1/2	0.5	hr	Macaca fascicularis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	IC50	=	0.35	nM	9.46	In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using flu...	11754593
Matrix metalloproteinase-9	IC50	=	0.91	nM	9.04	In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using flu...	11754593
Interstitial collagenase	IC50	=	78.0	nM	7.11	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

Data from ChEMBL 36 via Core Engine