Compound Detail

CHEMBL88520

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CNC(=O)CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL88520
Phase	Preclinical
Structure Type	MOL
InChI Key	HFAGTNGCAZYYLZ-OTWHNJEPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

462.6

MW (Da)

0.53

ALogP

HBA

HBD

145.9

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 11 meas. best 9.35

IC50 1 meas. best 6.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Collagenase 3 CHEMBL280	Ki	9.35	9.35	0.5	1
Neutrophil collagenase CHEMBL4588	Ki	9.3	9.3	0.5	1
Matrilysin CHEMBL4073	Ki	9.1	9.1	0.8	1
Matrix metalloproteinase-9 CHEMBL321	Ki	9.05	9.05	0.9	1
72 kDa type IV collagenase CHEMBL333	Ki	8.96	8.96	1.1	1
Interstitial collagenase CHEMBL332	Ki	8.52	8.52	3.0	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332	Ki	7.92	7.92	12.0	1
Stromelysin-1 CHEMBL283	Ki	7.85	7.85	14.0	1
Matrix metalloproteinase-15 CHEMBL2963	Ki	7.7	7.7	20.0	1
Matrix metalloproteinase-16 CHEMBL2200	Ki	7.46	7.46	35.0	1
Matrix metalloproteinase-14 CHEMBL3869	Ki	7.03	7.03	94.0	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	6.66	6.66	220.0	1

Parameter	Value	Units	Species
AUC	2613.0	ng.hr.mL-1	Canis lupus familiaris
AUC	342.0	ng.hr.mL-1	Canis lupus familiaris
CL	7.0	mL.min-1.kg-1	Canis lupus familiaris
Cmax	261.59	nM	Canis lupus familiaris
F	11.0	%	Canis lupus familiaris
T1/2	0.81	hr	Canis lupus familiaris
T1/2	1.29	hr	Canis lupus familiaris
Tmax	0.88	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Collagenase 3	Ki	=	0.45	nM	9.35	Inhibition of matrix metalloprotease-13	11472217
Neutrophil collagenase	Ki	=	0.5	nM	9.3	Inhibition of matrix metalloprotease-8	11472217
Matrilysin	Ki	=	0.8	nM	9.1	Inhibition of matrix metalloprotease-7	11472217
Matrix metalloproteinase-9	Ki	=	0.9	nM	9.05	In vitro inhibition of human MMP-9.	11472217
72 kDa type IV collagenase	Ki	=	1.1	nM	8.96	Inhibition of matrix metalloprotease-2	11472217
Interstitial collagenase	Ki	=	3.0	nM	8.52	In vitro inhibition of human MMP-1.	11472217
Disintegrin and metalloproteinase domain-containing protein 17	Ki	=	12.0	nM	7.92	Inhibition of porcine TNF-alpha converting enzyme (pTACE).	11472217
Stromelysin-1	Ki	=	14.0	nM	7.85	Inhibition of human MMP-3.	11472217
Matrix metalloproteinase-15	Ki	=	20.0	nM	7.7	Inhibition of matrix metalloprotease-15	11472217
Matrix metalloproteinase-16	Ki	=	35.0	nM	7.46	Inhibition of matrix metalloprotease-16	11472217
Matrix metalloproteinase-14	Ki	=	94.0	nM	7.03	Inhibition of matrix metalloprotease-14	11472217
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	220.0	nM	6.66	Inhibition of LPS-stimulated TNF-alpha release in human whole blood	11472217

PubMed	DOI	Target Context	# Activities
11472217	10.1021/jm010127e	ADMET	7
11472217	10.1021/jm010127e	Disintegrin and metalloproteinase domain-containing protein 17	3
11472217	10.1021/jm010127e	Canis familiaris	2
11472217	10.1021/jm010127e	Interstitial collagenase	1
11472217	10.1021/jm010127e	72 kDa type IV collagenase	1
11472217	10.1021/jm010127e	Stromelysin-1	1
11472217	10.1021/jm010127e	Matrilysin	1
11472217	10.1021/jm010127e	Neutrophil collagenase	1
11472217	10.1021/jm010127e	Matrix metalloproteinase-9	1
11472217	10.1021/jm010127e	Collagenase 3	1
11472217	10.1021/jm010127e	Matrix metalloproteinase-14	1
11472217	10.1021/jm010127e	Matrix metalloproteinase-15	1
11472217	10.1021/jm010127e	Matrix metalloproteinase-16	1

Data from ChEMBL 36 via Core Engine