Compound Detail

CHEMBL4856381

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C[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/O)CC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4856381
Phase	Preclinical
Structure Type	MOL
InChI Key	ZKHDBZWMEQYGHA-RTGBNFNESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

287.4

MW (Da)

5.17

ALogP

HBA

HBD

32.6

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	4.84	4.84	14500.0	1
WiDr CHEMBL614647	IC50	4.79	4.79	16100.0	1
HepG2 CHEMBL395	IC50	4.74	4.74	18200.0	1
NCI-H1299 CHEMBL612255	IC50	4.72	4.72	19200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	14500.0	nM	4.84	Anticancer activity against human PC-3 cells assessed as inhibition of cell prol...	34425478
WiDr	IC50	=	16100.0	nM	4.79	Anticancer activity against human WiDr cells assessed as inhibition of cell prol...	34425478
HepG2	IC50	=	18200.0	nM	4.74	Anticancer activity against human HepG2 cells assessed as inhibition of cell pro...	34425478
NCI-H1299	IC50	=	19200.0	nM	4.72	Anticancer activity against human H1299 cells assessed as inhibition of cell pro...	34425478

PubMed	DOI	Target Context	# Activities
34425478	10.1016/j.bmc.2021.116360	PC-3	12
34425478	10.1016/j.bmc.2021.116360	WiDr	9
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