Compound Detail

CHEMBL402954

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CCc1cccc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL402954
Phase	Preclinical
Structure Type	MOL
InChI Key	MAXWOEDRRCSRHI-OALUTQOASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

383.5

MW (Da)

2.13

ALogP

HBA

HBD

81.7

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	IC50	7.68	7.68	21.0	1
Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028	IC50	7.48	7.05	33.0	2
Matrix metalloproteinase-9 CHEMBL321	IC50	6.72	6.72	190.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	IC50	=	21.0	nM	7.68	Binding affinity to MMP2	18036818
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	33.0	nM	7.48	Binding affinity to ADAM10	18036818
Matrix metalloproteinase-9	IC50	=	190.0	nM	6.72	Binding affinity to MMP9	18036818
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	240.0	nM	6.62	Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assa...	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	Matrix metalloproteinase-9	1

Data from ChEMBL 36 via Core Engine