Compound Detail

CHEMBL4589438

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CCn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4589438
Phase	Preclinical
Structure Type	MOL
InChI Key	AONLPKICQLHFDZ-SFHVURJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.8

MW (Da)

1.77

ALogP

HBA

HBD

118.3

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318	IC50	8.1	8.1	8.0	1
A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285	IC50	8.05	7.45	9.0	2
Collagenase 3 CHEMBL280	IC50	5.64	5.64	2300.0	1
72 kDa type IV collagenase CHEMBL333	IC50	5.46	5.46	3500.0	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	5.0	5.0	10000.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	4.85	4.85	14000.0	1
Stromelysin-1 CHEMBL283	IC50	4.64	4.64	23000.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	4.47	4.47	34000.0	1

Parameter	Value	Units	Species
AUC	8036.2	ng.hr.mL-1	Rattus norvegicus
Cmax	23000.0	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	=	8.0	nM	8.1	Inhibition of human ADAMTS4 using 43-mer VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPS...	27194201
A disintegrin and metalloproteinase with thrombospondin motifs 5	IC50	=	9.0	nM	8.05	Inhibition of human ADAMTS5 using 43-mer VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPS...	27194201
A disintegrin and metalloproteinase with thrombospondin motifs 5	IC50	=	140.0	nM	6.85	Inhibition of human ADAMTS5 using 43-mer-VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPS...	27194201
Collagenase 3	IC50	=	2300.0	nM	5.64	Inhibition of human MMP13 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopro...	27194201
72 kDa type IV collagenase	IC50	=	3500.0	nM	5.46	Inhibition of human MMP2 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminoprop...	27194201
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	10000.0	nM	5.0	Inhibition of human TACE using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminoprop...	27194201
Matrix metalloproteinase-9	IC50	=	14000.0	nM	4.85	Inhibition of human MMP9 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminoprop...	27194201
Stromelysin-1	IC50	=	23000.0	nM	4.64	Inhibition of human MMP3 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminoprop...	27194201
Matrix metalloproteinase-14	IC50	=	34000.0	nM	4.47	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