Compound Detail

CHEMBL4849768

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C[C@]12CC[C@H]3O[C@H]3[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/O)CC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4849768
Phase	Preclinical
Structure Type	MOL
InChI Key	IKRDVCAJJSNEDT-MKQGTQFDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

303.4

MW (Da)

4.24

ALogP

HBA

HBD

45.1

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	4.19	4.19	64300.0	1
WiDr CHEMBL614647	IC50	4.12	4.12	75000.0	1
PC-3 CHEMBL390	IC50	4.11	4.11	77900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	64300.0	nM	4.19	Anticancer activity against human HepG2 cells assessed as inhibition of cell pro...	34425478
WiDr	IC50	=	75000.0	nM	4.12	Anticancer activity against human WiDr cells assessed as inhibition of cell prol...	34425478
PC-3	IC50	=	77900.0	nM	4.11	Anticancer activity against human PC-3 cells assessed as inhibition of cell prol...	34425478

PubMed	DOI	Target Context	# Activities
34425478	10.1016/j.bmc.2021.116360	PC-3	1
34425478	10.1016/j.bmc.2021.116360	WiDr	1
34425478	10.1016/j.bmc.2021.116360	NCI-H1299	1
34425478	10.1016/j.bmc.2021.116360	HepG2	1

Data from ChEMBL 36 via Core Engine