Compound Detail

CHEMBL5196306

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N#Cc1ccc(C(=O)NCc2ccn(-c3ccc(C#N)c(C(F)(F)F)c3)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5196306
Phase	Preclinical
Structure Type	MOL
InChI Key	CQBUWHLMHLJGEC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.3

MW (Da)

3.56

ALogP

HBA

HBD

94.5

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Androgen receptor CHEMBL1871	IC50	6.52	6.52	300.0	1
LNCaP CHEMBL612518	IC50	4.57	4.57	26760.0	1
GES1 CHEMBL4296415	IC50	4.29	4.29	51810.0	1
Unchecked CHEMBL612545	IC50	4.14	4.14	72520.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Androgen receptor	IC50	=	300.0	nM	6.52	Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-...	36154033
LNCaP	IC50	=	26760.0	nM	4.57	Cytotoxicity against human LNCAP cells assessed as inhibition of cell proliferat...	36154033
GES1	IC50	=	51810.0	nM	4.29	Cytotoxicity against human GES1 cells assessed as inhibition of cell proliferati...	36154033
Unchecked	IC50	=	72520.0	nM	4.14	Cytotoxicity against human Chang liver cells assessed as inhibition of cell prol...	36154033

PubMed	DOI	Target Context	# Activities
36154033	10.1021/acs.jmedchem.2c00912	Androgen receptor	1
36154033	10.1021/acs.jmedchem.2c00912	LNCaP	1
36154033	10.1021/acs.jmedchem.2c00912	Unchecked	1
36154033	10.1021/acs.jmedchem.2c00912	GES1	1

Data from ChEMBL 36 via Core Engine