Compound Detail

CHEMBL251865

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COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1C=CC(c2ccccc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL251865
Phase	Preclinical
Structure Type	MOL
InChI Key	GYKATPWJHDSXEC-FQECFTEESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.5

MW (Da)

2.26

ALogP

HBA

HBD

99.2

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	IC50	7.41	7.41	39.0	1
Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028	IC50	7.23	7.2	59.0	2
Matrix metalloproteinase-9 CHEMBL321	IC50	6.37	6.37	428.0	1
Stromelysin-1 CHEMBL283	IC50	5.4	5.4	4000.0	1

Parameter	Value	Units	Species
AUC	1612.53	ng.hr.mL-1	Mus musculus
Cmax	7700.0	nM	Mus musculus
T1/2	1.9	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	IC50	=	39.0	nM	7.41	Binding affinity to MMP2	18036818
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	59.0	nM	7.23	Binding affinity to ADAM10	18036818
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	68.0	nM	7.17	Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assa...	18036818
Matrix metalloproteinase-9	IC50	=	428.0	nM	6.37	Binding affinity to MMP9	18036818
Stromelysin-1	IC50	=	4000.0	nM	5.4	Binding affinity to MMP3	18036818

PubMed	DOI	Target Context	# Activities
18036818	10.1016/j.bmcl.2007.10.108	Mus musculus	3
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
18036818	10.1016/j.bmcl.2007.10.108	Plasma	1

Data from ChEMBL 36 via Core Engine