Compound Detail

CHEMBL200274

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CC(C)CC(C(=O)N[C@H]1CCCCCCCCCCNC1=O)[C@H](O)C(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL200274
Phase	Preclinical
Structure Type	MOL
InChI Key	JGRIYRSQHHLUHI-BSOSBYQFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.5

MW (Da)

1.64

ALogP

HBA

HBD

127.8

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	IC50	7.7	7.7	20.0	1
Neutrophil collagenase CHEMBL4588	IC50	7.7	7.7	20.0	1
Interstitial collagenase CHEMBL332	IC50	7.52	7.52	30.0	1
Matrilysin CHEMBL4073	IC50	6.7	6.7	200.0	1
Stromelysin-1 CHEMBL283	IC50	6.3	6.3	500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	IC50	=	20.0	nM	7.7	Binding affinity to MMP2	16392792
Neutrophil collagenase	IC50	=	20.0	nM	7.7	Binding affinity to MMP8	16392792
Interstitial collagenase	IC50	=	30.0	nM	7.52	Binding affinity to MMP1	16392792
Matrilysin	IC50	=	200.0	nM	6.7	Binding affinity to MMP7	16392792
Stromelysin-1	IC50	=	500.0	nM	6.3	Binding affinity to MMP3	16392792

PubMed	DOI	Target Context	# Activities
16392792	10.1021/jm050363f	Interstitial collagenase	1
16392792	10.1021/jm050363f	Stromelysin-1	1
16392792	10.1021/jm050363f	72 kDa type IV collagenase	1
16392792	10.1021/jm050363f	Neutrophil collagenase	1
16392792	10.1021/jm050363f	Matrilysin	1

Data from ChEMBL 36 via Core Engine