Compound Detail

CHEMBL404132

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Cc1cccc(N2CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL404132
Phase	Preclinical
Structure Type	MOL
InChI Key	KAJHXHOIEARPHN-IRXDYDNUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.5

MW (Da)

0.91

ALogP

HBA

HBD

84.9

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	IC50	7.2	7.2	63.0	1
Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028	IC50	6.74	6.735	184.0	2
Matrix metalloproteinase-9 CHEMBL321	IC50	5.9	5.9	1268.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	IC50	=	63.0	nM	7.2	Binding affinity to MMP2	18036818
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	184.0	nM	6.74	Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assa...	18036818
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	187.0	nM	6.73	Binding affinity to ADAM10	18036818
Matrix metalloproteinase-9	IC50	=	1268.0	nM	5.9	Binding affinity to MMP9	18036818

PubMed	DOI	Target Context	# Activities
18036818	10.1016/j.bmcl.2007.10.108	Disintegrin and metalloproteinase domain-containing protein 10	2
18036818	10.1016/j.bmcl.2007.10.108	Interstitial collagenase	1
18036818	10.1016/j.bmcl.2007.10.108	72 kDa type IV collagenase	1
18036818	10.1016/j.bmcl.2007.10.108	Stromelysin-1	1
18036818	10.1016/j.bmcl.2007.10.108	Matrix metalloproteinase-9	1

Data from ChEMBL 36 via Core Engine