Compound Detail

CHEMBL462058

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O=C1C=C(NCCO)C(=O)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL462058
Phase	Preclinical
Structure Type	MOL
InChI Key	HDOTXWTUYIFUQH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

217.2

MW (Da)

0.53

ALogP

HBA

HBD

66.4

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	4.3	4.3	49810.0	1
A2780 CHEMBL614004	IC50	4.19	4.19	64000.0	1
HCT-116 CHEMBL394	IC50	4.15	4.15	70330.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	49810.0	nM	4.3	Antiproliferative activity against human HL-60 cells assessed as reduction in ce...	34715305
A2780	IC50	=	64000.0	nM	4.19	Antiproliferative activity against human A2780 cells after 2 days by alamar-blue...	19028102
HCT-116	IC50	=	70330.0	nM	4.15	Antiproliferative activity against human HCT-116 cells assessed as reduction in ...	34715305

PubMed	DOI	Target Context	# Activities
19028102	10.1016/j.bmc.2008.10.090	A2780	1
19028102	10.1016/j.bmc.2008.10.090	M-phase inducer phosphatase 2	1
19028102	10.1016/j.bmc.2008.10.090	Dual specificity protein phosphatase 1	1
19028102	10.1016/j.bmc.2008.10.090	Dual specificity protein phosphatase 6	1
25084145	10.1016/j.ejmech.2014.06.070	Unchecked	1
34715305	10.1016/j.bmcl.2021.128419	HCT-116	1
34715305	10.1016/j.bmcl.2021.128419	PC-3	1
34715305	10.1016/j.bmcl.2021.128419	HL-60	1
34715305	10.1016/j.bmcl.2021.128419	SNB-19	1

Data from ChEMBL 36 via Core Engine