Compound Detail

CHEMBL145462

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CN(C)CCNC(=O)C1=CC=C(NCCN(C)C)C2C(=O)c3ccccc3NC12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL145462
Phase	Preclinical
Structure Type	MOL
InChI Key	KTGLOPGTNOFLNR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.5

MW (Da)

0.93

ALogP

HBA

HBD

76.7

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	7.82	7.82	15.0	1
CH1 CHEMBL614455	IC50	7.7	7.7	20.0	1
HT-29 CHEMBL384	IC50	7.03	7.03	94.0	1
SK-OV-3 CHEMBL614925	IC50	6.4	6.4	400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	15.0	nM	7.82	The compound was tested for cytotoxic activity against A2780 cell line(human ova...	11123989
CH1	IC50	=	20.0	nM	7.7	The compound was tested for cytotoxic activity against CH1 cell line(human ovari...	11123989
HT-29	IC50	=	94.0	nM	7.03	The compound was tested for cytotoxic activity against HT-29 cell line(human col...	11123989
SK-OV-3	IC50	=	400.0	nM	6.4	The compound was tested for cytotoxic activity against SKOV-3 cell line(human ov...	11123989

PubMed	DOI	Target Context	# Activities
11123989	10.1021/jm000131a	Nucleic Acid	3
11123989	10.1021/jm000131a	CH1	2
11123989	10.1021/jm000131a	HT-29	1
11123989	10.1021/jm000131a	A2780	1
11123989	10.1021/jm000131a	A2780cisR	1
11123989	10.1021/jm000131a	SK-OV-3	1

Data from ChEMBL 36 via Core Engine