Compound Detail

CHEMBL4587825

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Cc1cnc([C@]2(CNC(=O)c3cc4cc(Cl)ccc4o3)NC(=O)NC2=O)n1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4587825
Phase	Preclinical
Structure Type	MOL
InChI Key	SPAODDWHKVLWKW-SFHVURJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.8

MW (Da)

1.59

ALogP

HBA

HBD

118.3

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318	IC50	8.22	8.22	6.0	1
A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285	IC50	8.15	7.555	7.0	2
72 kDa type IV collagenase CHEMBL333	IC50	5.62	5.62	2400.0	1
Collagenase 3 CHEMBL280	IC50	5.47	5.47	3400.0	1
Stromelysin-1 CHEMBL283	IC50	5.15	5.15	7100.0	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	5.05	5.05	8900.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	4.58	4.58	26000.0	1

Parameter	Value	Units	Species
AUC	10848.87	ng.hr.mL-1	Rattus norvegicus
Cmax	18000.0	nM	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A disintegrin and metalloproteinase with thrombospondin motifs 4	IC50	=	6.0	nM	8.22	Inhibition of human ADAMTS4 using 43-mer VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPS...	27194201
A disintegrin and metalloproteinase with thrombospondin motifs 5	IC50	=	7.0	nM	8.15	Inhibition of human ADAMTS5 using 43-mer VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPS...	27194201
A disintegrin and metalloproteinase with thrombospondin motifs 5	IC50	=	110.0	nM	6.96	Inhibition of human ADAMTS5 using 43-mer-VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPS...	27194201
72 kDa type IV collagenase	IC50	=	2400.0	nM	5.62	Inhibition of human MMP2 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminoprop...	27194201
Collagenase 3	IC50	=	3400.0	nM	5.47	Inhibition of human MMP13 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopro...	27194201
Stromelysin-1	IC50	=	7100.0	nM	5.15	Inhibition of human MMP3 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminoprop...	27194201
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	8900.0	nM	5.05	Inhibition of human TACE using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminoprop...	27194201
Matrix metalloproteinase-14	IC50	=	26000.0	nM	4.58	Inhibition of human MMP14 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopro...	27194201

PubMed	DOI	Target Context	# Activities
27194201	10.1021/acs.jmedchem.6b00398	Unchecked	18
27194201	10.1021/acs.jmedchem.6b00398	ADMET	3
27194201	10.1021/acs.jmedchem.6b00398	A disintegrin and metalloproteinase with thrombospondin motifs 4	2
27194201	10.1021/acs.jmedchem.6b00398	A disintegrin and metalloproteinase with thrombospondin motifs 5	2
27194201	10.1021/acs.jmedchem.6b00398	Interstitial collagenase	1
27194201	10.1021/acs.jmedchem.6b00398	72 kDa type IV collagenase	1
27194201	10.1021/acs.jmedchem.6b00398	Stromelysin-1	1
27194201	10.1021/acs.jmedchem.6b00398	Matrilysin	1
27194201	10.1021/acs.jmedchem.6b00398	Matrix metalloproteinase-9	1
27194201	10.1021/acs.jmedchem.6b00398	Collagenase 3	1
27194201	10.1021/acs.jmedchem.6b00398	Matrix metalloproteinase-14	1
27194201	10.1021/acs.jmedchem.6b00398	Disintegrin and metalloproteinase domain-containing protein 17	1
27194201	10.1021/acs.jmedchem.6b00398	ADAMTS5	1

Data from ChEMBL 36 via Core Engine