Compound Detail

CHEMBL375418

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O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL375418
Phase	Preclinical
Structure Type	MOL
InChI Key	ZCDHAHOTIYZFKF-HOTGVXAUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

341.4

MW (Da)

1.18

ALogP

HBA

HBD

81.7

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	7.89	7.89	13.0	1
72 kDa type IV collagenase CHEMBL333	IC50	7.89	7.89	13.0	2
Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028	IC50	7.89	7.7233	13.0	3
Matrix metalloproteinase-9 CHEMBL321	IC50	7.11	7.11	77.0	2
Stromelysin-1 CHEMBL283	IC50	6.35	6.35	450.0	2
Interstitial collagenase CHEMBL332	IC50	5.6	5.6	2500.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor tyrosine-protein kinase erbB-2	IC50	=	13.0	nM	7.89	Inhibition of Her2 sheddase activity in BT474 cell line	17256836
72 kDa type IV collagenase	IC50	=	13.0	nM	7.89	Inhibition of MMP2	17256836
72 kDa type IV collagenase	IC50	=	13.0	nM	7.89	Binding affinity to MMP2	18036818
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	13.0	nM	7.89	Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assa...	18036818
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	23.0	nM	7.64	Inhibition of ADAM10	17256836
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	23.0	nM	7.64	Binding affinity to ADAM10	18036818
Matrix metalloproteinase-9	IC50	=	77.0	nM	7.11	Inhibition of MMP9	17256836
Matrix metalloproteinase-9	IC50	=	77.0	nM	7.11	Binding affinity to MMP9	18036818
Stromelysin-1	IC50	=	450.0	nM	6.35	Inhibition of MMP3	17256836
Stromelysin-1	IC50	=	450.0	nM	6.35	Binding affinity to MMP3	18036818
Interstitial collagenase	IC50	=	2500.0	nM	5.6	Inhibition of MMP1	17256836
Interstitial collagenase	IC50	=	2500.0	nM	5.6	Binding affinity to MMP1	18036818

PubMed	DOI	Target Context	# Activities
18036818	10.1016/j.bmcl.2007.10.108	Disintegrin and metalloproteinase domain-containing protein 10	2
17256836	10.1021/jm061344o	Receptor tyrosine-protein kinase erbB-2	1
17256836	10.1021/jm061344o	Disintegrin and metalloproteinase domain-containing protein 10	1
17256836	10.1021/jm061344o	Interstitial collagenase	1
17256836	10.1021/jm061344o	72 kDa type IV collagenase	1
17256836	10.1021/jm061344o	Stromelysin-1	1
17256836	10.1021/jm061344o	Matrix metalloproteinase-9	1
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