Compound Detail

CHEMBL253920

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O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2cc(F)cc(F)c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL253920
Phase	Preclinical
Structure Type	MOL
InChI Key	KRVYWSXTKLCPHD-IRXDYDNUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.4

MW (Da)

1.84

ALogP

HBA

HBD

81.7

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	IC50	7.85	7.85	14.0	1
Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028	IC50	7.82	7.72	15.0	2
Matrix metalloproteinase-9 CHEMBL321	IC50	6.04	6.04	916.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	IC50	=	14.0	nM	7.85	Binding affinity to MMP2	18036818
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	15.0	nM	7.82	Binding affinity to ADAM10	18036818
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	24.0	nM	7.62	Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assa...	18036818
Matrix metalloproteinase-9	IC50	=	916.0	nM	6.04	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