Compound Detail

CHEMBL387202

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CN1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL387202
Phase	Preclinical
Structure Type	MOL
InChI Key	NJCBPLQYZDLBCA-IRXDYDNUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.5

MW (Da)

0.94

ALogP

HBA

HBD

76.1

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	IC50	6.82	6.82	150.0	2
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	6.64	6.64	230.0	2
Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028	IC50	6.51	6.51	310.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	IC50	=	150.0	nM	6.82	Inhibition of MMP2	17256836
72 kDa type IV collagenase	IC50	=	150.0	nM	6.82	Inhibition of human MMP2	19457660
Receptor tyrosine-protein kinase erbB-2	IC50	=	230.0	nM	6.64	Inhibition of Her2 sheddase activity in BT474 cell line	17256836
Receptor tyrosine-protein kinase erbB-2	IC50	=	230.0	nM	6.64	Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells a...	19457660
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	310.0	nM	6.51	Inhibition of ADAM10	17256836
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	310.0	nM	6.51	Inhibition of human recombinant ADAM10	19457660

PubMed	DOI	Target Context	# Activities
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
19457660	10.1016/j.bmcl.2009.04.143	Receptor tyrosine-protein kinase erbB-2	1
19457660	10.1016/j.bmcl.2009.04.143	Disintegrin and metalloproteinase domain-containing protein 10	1
19457660	10.1016/j.bmcl.2009.04.143	Interstitial collagenase	1
19457660	10.1016/j.bmcl.2009.04.143	72 kDa type IV collagenase	1
19457660	10.1016/j.bmcl.2009.04.143	Matrix metalloproteinase-9	1
19457660	10.1016/j.bmcl.2009.04.143	Stromelysin-1	1
19457660	10.1016/j.bmcl.2009.04.143	Unchecked	1

Data from ChEMBL 36 via Core Engine