Compound Detail

CHEMBL373532

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O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL373532
Phase	Preclinical
Structure Type	MOL
InChI Key	SCOVLRMEIYKGOU-IRXDYDNUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.4

MW (Da)

1.57

ALogP

HBA

HBD

81.7

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 14 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	IC50	8.3	8.3	5.0	2
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	7.75	7.75	18.0	2
Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028	IC50	7.75	7.5475	18.0	4
Matrix metalloproteinase-9 CHEMBL321	IC50	6.95	6.95	113.0	2
Stromelysin-1 CHEMBL283	IC50	5.92	5.915	1200.0	2
Interstitial collagenase CHEMBL332	IC50	5.41	5.41	3878.0	2

Parameter	Value	Units	Species
AUC	124.4	ng.hr.mL-1	Mus musculus
CL	15.0	mL.min-1.kg-1	Mus musculus
Cmax	580.0	nM	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	IC50	=	5.0	nM	8.3	Inhibition of MMP2	17256836
72 kDa type IV collagenase	IC50	=	5.0	nM	8.3	Binding affinity to MMP2	18036818
Receptor tyrosine-protein kinase erbB-2	IC50	=	18.0	nM	7.75	Inhibition of Her2 sheddase activity in BT474 cell line	17256836
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	18.0	nM	7.75	Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assa...	18036818
Receptor tyrosine-protein kinase erbB-2	IC50	=	18.0	nM	7.75	Inhibition of HER-2	19635666
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	33.0	nM	7.48	Inhibition of ADAM10	17256836
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	33.0	nM	7.48	Binding affinity to ADAM10	18036818
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	33.0	nM	7.48	Inhibition of ADAM-10	19635666
Matrix metalloproteinase-9	IC50	=	113.0	nM	6.95	Inhibition of MMP9	17256836
Matrix metalloproteinase-9	IC50	=	113.0	nM	6.95	Binding affinity to MMP9	18036818
Stromelysin-1	IC50	=	1200.0	nM	5.92	Inhibition of MMP3	17256836
Stromelysin-1	IC50	=	1237.0	nM	5.91	Binding affinity to MMP3	18036818
Interstitial collagenase	IC50	=	3900.0	nM	5.41	Inhibition of MMP1	17256836
Interstitial collagenase	IC50	=	3878.0	nM	5.41	Binding affinity to MMP1	18036818

PubMed	DOI	Target Context	# Activities
17256836	10.1021/jm061344o	Mus musculus	4
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
19635666	10.1016/j.bmcl.2009.07.052	Receptor tyrosine-protein kinase erbB-2	1
19635666	10.1016/j.bmcl.2009.07.052	Disintegrin and metalloproteinase domain-containing protein 10	1
19635666	10.1016/j.bmcl.2009.07.052	72 kDa type IV collagenase	1

Data from ChEMBL 36 via Core Engine