Compound Detail

CHEMBL252678

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O=C(NO)[C@H]1CC2(CC2)CN(C(=O)OCc2ccccc2)[C@@H]1C(=O)N1C=CC(c2ccccc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL252678
Phase	Preclinical
Structure Type	MOL
InChI Key	XZAGAORJLXBQCC-VYCPFJESSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

489.6

MW (Da)

3.83

ALogP

HBA

HBD

99.2

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028	IC50	7.47	6.92	34.0	2
72 kDa type IV collagenase CHEMBL333	IC50	7.43	7.43	37.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	6.51	6.51	309.0	1
Stromelysin-1 CHEMBL283	IC50	5.78	5.78	1669.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	34.0	nM	7.47	Binding affinity to ADAM10	18036818
72 kDa type IV collagenase	IC50	=	37.0	nM	7.43	Binding affinity to MMP2	18036818
Matrix metalloproteinase-9	IC50	=	309.0	nM	6.51	Binding affinity to MMP9	18036818
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	431.0	nM	6.37	Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assa...	18036818
Stromelysin-1	IC50	=	1669.0	nM	5.78	Binding affinity to MMP3	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