Compound Detail

CHEMBL4859006

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C/N=C1\CC[C@H]2[C@@H]3CC[C@H]4C=CCC[C@]4(C)[C@H]3CC[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4859006
Phase	Preclinical
Structure Type	MOL
InChI Key	PBXSNHVMNNGETF-TZMFKZSQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

285.5

MW (Da)

5.27

ALogP

HBA

HBD

12.4

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
WiDr CHEMBL614647	IC50	5.04	5.04	9100.0	1
PC-3 CHEMBL390	IC50	4.86	4.86	13800.0	1
NCI-H1299 CHEMBL612255	IC50	4.73	4.73	18600.0	1
HepG2 CHEMBL395	IC50	4.62	4.62	23900.0	1
CCD-841CoN CHEMBL4296406	IC50	4.5	4.5	31700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
WiDr	IC50	=	9100.0	nM	5.04	Anticancer activity against human WiDr cells assessed as inhibition of cell prol...	34425478
PC-3	IC50	=	13800.0	nM	4.86	Anticancer activity against human PC-3 cells assessed as inhibition of cell prol...	34425478
NCI-H1299	IC50	=	18600.0	nM	4.73	Anticancer activity against human H1299 cells assessed as inhibition of cell pro...	34425478
HepG2	IC50	=	23900.0	nM	4.62	Anticancer activity against human HepG2 cells assessed as inhibition of cell pro...	34425478
CCD-841CoN	IC50	=	31700.0	nM	4.5	Anticancer activity against human CCD841 CoN cells assessed as inhibition of cel...	34425478

PubMed	DOI	Target Context	# Activities
34425478	10.1016/j.bmc.2021.116360	PC-3	12
34425478	10.1016/j.bmc.2021.116360	WiDr	10
34425478	10.1016/j.bmc.2021.116360	Unchecked	2
34425478	10.1016/j.bmc.2021.116360	Erythrocyte	2
34425478	10.1016/j.bmc.2021.116360	NCI-H1299	1
34425478	10.1016/j.bmc.2021.116360	HepG2	1
34425478	10.1016/j.bmc.2021.116360	CCD-841CoN	1

Data from ChEMBL 36 via Core Engine