Compound Detail

CHEMBL518945

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Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL518945
Phase	Preclinical
Structure Type	MOL
InChI Key	LNZJMMAGCBQXBS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.5

MW (Da)

4.51

ALogP

HBA

HBD

71.6

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.3

IC50 2 meas. best 6.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Androgen receptor CHEMBL1871	Ki	8.3	7.61	5.0	4
Androgen receptor CHEMBL1871	IC50	6.36	6.36	440.0	1
SC-3 CHEMBL614897	IC50	6.36	6.36	440.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Androgen receptor	Ki	=	5.0	nM	8.3	Displacement of [3H]testosterone from human recombinant androgen receptor T877A ...	18571420
Androgen receptor	Ki	=	6.0	nM	8.22	Binding affinity to bicalutamide-resistant Androgen receptor T878A mutant (unkno...	35786895
Androgen receptor	Ki	=	110.0	nM	6.96	Displacement of [3H]testosterone from wild type human androgen receptor	18571420
Androgen receptor	Ki	=	110.0	nM	6.96	Binding affinity to wild-type Androgen receptor (unknown origin)	35786895
Androgen receptor	IC50	=	440.0	nM	6.36	Antagonist activity at wild type human recombinant androgen receptor assessed as...	18571420
SC-3	IC50	=	440.0	nM	6.36	Antiproliferative activity against mouse SC-3 cells	35786895

PubMed	DOI	Target Context	# Activities
18571420	10.1016/j.bmc.2008.05.063	Androgen receptor	4
35786895	10.1021/acs.jmedchem.2c00716	Androgen receptor	2
18571420	10.1016/j.bmc.2008.05.063	LNCaP	1
35786895	10.1021/acs.jmedchem.2c00716	SC-3	1

Data from ChEMBL 36 via Core Engine