Compound Detail

CHEMBL30034

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COc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL30034
Phase	Preclinical
Structure Type	MOL
InChI Key	KIGOGXGZNGEPBS-ROUUACIJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.5

MW (Da)

2.06

ALogP

HBA

HBD

58.6

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Interstitial collagenase CHEMBL332	IC50	7.19	7.075	64.0	2
Matrix metalloproteinase-9 CHEMBL321	IC50	6.4	6.015	400.0	2
Unchecked CHEMBL612545	IC50	5.4	5.4	4000.0	1
Stromelysin-1 CHEMBL283	IC50	5.39	5.39	4045.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Interstitial collagenase	IC50	=	64.0	nM	7.19	Inhibition of Matrix Metalloprotease-1	9632351
Interstitial collagenase	IC50	=	110.0	nM	6.96	Inhibitory activity against Matrix metalloprotease-1	10212120
Matrix metalloproteinase-9	IC50	=	400.0	nM	6.4	Inhibitory activity against Matrix metalloprotease-9	10212120
Matrix metalloproteinase-9	IC50	=	2365.0	nM	5.63	Inhibition of Matrix Metalloprotease-9	9632351
Unchecked	IC50	=	4000.0	nM	5.4	Inhibitory activity against stromelysin.	10212120
Stromelysin-1	IC50	=	4045.0	nM	5.39	Inhibition of Matrix Metalloprotease-3	9632351

PubMed	DOI	Target Context	# Activities
9632351	10.1021/jm980133j	Interstitial collagenase	1
9632351	10.1021/jm980133j	Stromelysin-1	1
9632351	10.1021/jm980133j	Matrix metalloproteinase-9	1
10212120	10.1021/jm980475p	Interstitial collagenase	1
10212120	10.1021/jm980475p	Matrix metalloproteinase-9	1
10212120	10.1021/jm980475p	Unchecked	1

Data from ChEMBL 36 via Core Engine