Compound Detail

CHEMBL1794954

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CN(C)CCCNC(=O)c1ccc(NCCCN(C)C)c2cc3ccccc3nc12.O=C(O)/C=C\C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1794954
Phase	Preclinical
Structure Type	MOL
InChI Key	UEWLNOPGEHTUND-BTJKTKAUSA-N
Parent Compound	CHEMBL141654
Active Moiety	CHEMBL141654

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.6

MW (Da)

3.43

ALogP

HBA

HBD

60.5

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CH1 CHEMBL614455	IC50	6.28	6.175	530.0	2
SK-OV-3 CHEMBL614925	IC50	6.18	6.18	660.0	1
HT-29 CHEMBL384	IC50	6.15	6.15	710.0	1
A2780 CHEMBL614004	IC50	5.9	5.805	1250.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CH1	IC50	=	530.0	nM	6.28	The compound was tested for cytotoxic activity against CH1/Cs cell line(human ov...	11123989
SK-OV-3	IC50	=	660.0	nM	6.18	The compound was tested for cytotoxic activity against SKOV-3 cell line(human ov...	11123989
HT-29	IC50	=	710.0	nM	6.15	The compound was tested for cytotoxic activity against HT-29 cell line(human col...	11123989
CH1	IC50	=	860.0	nM	6.07	The compound was tested for cytotoxic activity against CH1 cell line(human ovari...	11123989
A2780	IC50	=	1250.0	nM	5.9	The compound was tested for cytotoxic activity against A2780/Cs cell line(human ...	11123989
A2780	IC50	=	1950.0	nM	5.71	The compound was tested for cytotoxic activity against A2780 cell line(human ova...	11123989

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

Data from ChEMBL 36 via Core Engine