Compound Detail

CHEMBL117720

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CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCCC1CO)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL117720
Phase	Preclinical
Structure Type	MOL
InChI Key	XJLATMLVMSFZBN-BZEOVNSFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.5

MW (Da)

1.20

ALogP

HBA

HBD

119.0

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 4 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neutrophil collagenase CHEMBL4588	Ki	6.72	6.72	190.0	1
Interstitial collagenase CHEMBL332	Ki	6.52	6.52	300.0	1
Matrix metalloproteinase-9 CHEMBL321	Ki	6.48	6.48	330.0	1
Stromelysin-1 CHEMBL283	Ki	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neutrophil collagenase	Ki	=	190.0	nM	6.72	Inhibition of human Matrix metalloprotease-8	-
Interstitial collagenase	Ki	=	300.0	nM	6.52	Inhibition of human fibroblast collagenase, matrix metalloprotease-1	-
Matrix metalloproteinase-9	Ki	=	330.0	nM	6.48	Inhibition of human Matrix metalloprotease-9	-
Stromelysin-1	Ki	=	1700.0	nM	5.77	Inhibition of human fibroblast stromelysin, matrix metalloprotease-3	-

PubMed	DOI	Target Context	# Activities
-	10.1016/0960-894X(95)00033-P	Matrix metalloproteinase-9	1
-	10.1016/0960-894X(95)00033-P	Neutrophil collagenase	1
-	10.1016/0960-894X(95)00033-P	Interstitial collagenase	1
-	10.1016/0960-894X(95)00033-P	Stromelysin-1	1

Data from ChEMBL 36 via Core Engine