Compound Detail

CHEMBL141831

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CCN(CC)CCC(=O)Nc1ccc(NC(=O)CCN(CC)CC)c2c1C(=O)c1ccccc1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL141831
Phase	Preclinical
Structure Type	MOL
InChI Key	JPSOGISUVUIHFC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

492.6

MW (Da)

3.80

ALogP

HBA

HBD

98.8

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	6.7	6.7	200.0	1
CH1 CHEMBL614455	IC50	6.58	6.58	260.0	1
L1210 CHEMBL386	IC50	6.22	6.22	600.0	2
SK-OV-3 CHEMBL614925	IC50	5.85	5.85	1400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	200.0	nM	6.7	In vitro cytotoxicity against A2780 ovarian cells using the sulforhodamine B(SRB...	9822556
CH1	IC50	=	260.0	nM	6.58	In vitro cytotoxicity against CH1 ovarian cells using the sulforhodamine B(SRB) ...	9822556
L1210	IC50	=	600.0	nM	6.22	Dose level for 50% inhibition of L1210 cell growth was measured after 24 hr	3351863
L1210	IC50	=	600.0	nM	6.22	Dose level for 50% inhibition of L1210 cell growth was measured after 48 hr	3351863
SK-OV-3	IC50	=	1400.0	nM	5.85	In vitro cytotoxicity against SKOV-3 ovarian cells using the sulforhodamine B(SR...	9822556

PubMed	DOI	Target Context	# Activities
3351863	10.1021/jm00399a028	L1210	13
3351863	10.1021/jm00399a028	CCRF S-180	12
9822556	10.1021/jm981067o	DNA polymerase I, thermostable	3
9822556	10.1021/jm981067o	A2780	1
9822556	10.1021/jm981067o	CH1	1
9822556	10.1021/jm981067o	SK-OV-3	1
9822556	10.1021/jm981067o	Telomerase reverse transcriptase	1

Data from ChEMBL 36 via Core Engine