Compound Detail

CHEMBL2334466

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O=C1C=C(NCc2ccccn2)C(=O)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2334466
Phase	Preclinical
Structure Type	MOL
InChI Key	VJWHJPDTHAMLOA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

264.3

MW (Da)

2.13

ALogP

HBA

HBD

59.1

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 5.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	5.34	5.34	4590.0	1
HCT-116 CHEMBL394	IC50	4.87	4.87	13450.0	1
PC-3 CHEMBL390	IC50	4.78	4.78	16480.0	1
SNB-19 CHEMBL614164	IC50	4.64	4.64	23140.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	4590.0	nM	5.34	Antiproliferative activity against human HL-60 cells assessed as reduction in ce...	34715305
HCT-116	IC50	=	13450.0	nM	4.87	Antiproliferative activity against human HCT-116 cells assessed as reduction in ...	34715305
PC-3	IC50	=	16480.0	nM	4.78	Antiproliferative activity against human PC-3 cells assessed as reduction in cel...	34715305
SNB-19	IC50	=	23140.0	nM	4.64	Antiproliferative activity against human SNB-19 cells assessed as reduction in c...	34715305

PubMed	DOI	Target Context	# Activities
23327468	10.1021/jm301485d	HT-22	2
34715305	10.1016/j.bmcl.2021.128419	HCT-116	2
23327468	10.1021/jm301485d	ADMET	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