Compound Detail

CHEMBL420487

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O=C(C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL420487
Phase	Preclinical
Structure Type	MOL
InChI Key	QDCHOZJXLIIHRT-BJZITVGISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.4

MW (Da)

1.22

ALogP

HBA

HBD

118.9

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.16

IC50 1 meas. best 6.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neutrophil collagenase CHEMBL4588	Ki	7.16	7.16	70.0	1
Matrix metalloproteinase-9 CHEMBL321	Ki	6.78	6.78	166.0	1
Unchecked CHEMBL612545	IC50	6.74	6.74	182.0	1
72 kDa type IV collagenase CHEMBL333	Ki	6.39	6.39	408.0	1
Interstitial collagenase CHEMBL332	Ki	6.02	6.02	946.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neutrophil collagenase	Ki	=	70.0	nM	7.16	Inhibition of matrix metalloprotease-8	11585439
Matrix metalloproteinase-9	Ki	=	166.0	nM	6.78	Inhibition of human matrix metalloprotease-9	11585439
Unchecked	IC50	=	182.0	nM	6.74	Inhibition of aggrecanase	11585439
72 kDa type IV collagenase	Ki	=	408.0	nM	6.39	Inhibition of matrix metalloprotease-2	11585439
Interstitial collagenase	Ki	=	946.0	nM	6.02	Inhibition of matrix metalloprotease-1	11585439

PubMed	DOI	Target Context	# Activities
11585439	10.1021/jm015533c	Unchecked	1
11585439	10.1021/jm015533c	Neutrophil collagenase	1
11585439	10.1021/jm015533c	Interstitial collagenase	1
11585439	10.1021/jm015533c	72 kDa type IV collagenase	1
11585439	10.1021/jm015533c	Matrix metalloproteinase-9	1

Data from ChEMBL 36 via Core Engine