Compound Detail

CHEMBL3763425

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CC(C)Cn1c(/C=C/C=C/C(=O)/C=C/c2nc3ccccc3n2CC(C)C)nc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3763425
Phase	Preclinical
Structure Type	MOL
InChI Key	XTSZVCLTAJUOBA-LKKCPLPWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

452.6

MW (Da)

6.55

ALogP

HBA

HBD

52.7

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PWR-1E CHEMBL4296487	IC50	6.64	6.64	230.0	1
HeLa CHEMBL399	IC50	5.87	5.87	1350.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.79	5.715	1610.0	2
LNCaP CHEMBL612518	IC50	5.55	5.55	2820.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PWR-1E	IC50	=	230.0	nM	6.64	Antiproliferative activity against human PWR-1E cells after 3 days by WST-1 assa...	28388523
HeLa	IC50	=	1350.0	nM	5.87	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	26827161
NON-PROTEIN TARGET	IC50	=	1610.0	nM	5.79	Antiproliferative activity against human DU145 cells assessed as inhibition of c...	26827161
NON-PROTEIN TARGET	IC50	=	2310.0	nM	5.64	Antiproliferative activity against human PC3 cells assessed as inhibition of cel...	26827161
LNCaP	IC50	=	2820.0	nM	5.55	Antiproliferative activity against human LNCAP cells assessed as inhibition of c...	26827161

PubMed	DOI	Target Context	# Activities
26827161	10.1016/j.ejmech.2016.01.017	NON-PROTEIN TARGET	6
26827161	10.1016/j.ejmech.2016.01.017	LNCaP	4
26827161	10.1016/j.ejmech.2016.01.017	HeLa	4
28388523	10.1016/j.ejmech.2017.03.067	PWR-1E	2
26827161	10.1016/j.ejmech.2016.01.017	PC-3	1
26827161	10.1016/j.ejmech.2016.01.017	DU-145	1

Data from ChEMBL 36 via Core Engine