Compound Detail

CHEMBL1203288

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Cc1ccc(/C=C/C(=O)Oc2ccc(/C=C3\CCCC(CN(C)C)C3=O)cc2)cc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1203288
Phase	Preclinical
Structure Type	MOL
InChI Key	PDCXURFVWITREJ-KPGXLUJZSA-N
Parent Compound	CHEMBL125845
Active Moiety	CHEMBL125845

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.5

MW (Da)

4.93

ALogP

HBA

HBD

46.6

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P388 CHEMBL389	IC50	5.89	5.89	1290.0	1
L1210 CHEMBL386	IC50	5.61	5.61	2430.0	1
MOLT-4 CHEMBL614177	IC50	5.47	5.47	3390.0	1
CCRF-CEM CHEMBL382	IC50	5.15	5.15	7020.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P388	IC50	=	1290.0	nM	5.89	Concentration required to inhibit 50% of cell growth on murine P388 D1 cells.	11052798
L1210	IC50	=	2430.0	nM	5.61	Concentration required to inhibit 50% of cell growth on murine L1210 cells.	11052798
MOLT-4	IC50	=	3390.0	nM	5.47	Concentration required to inhibit 50% of cell growth on human Molt 4/C8 cells.	11052798
CCRF-CEM	IC50	=	7020.0	nM	5.15	Concentration required to inhibit 50% of cell growth on CEM lymphocytes.	11052798

PubMed	DOI	Target Context	# Activities
11052798	10.1021/jm000058o	P388	1
11052798	10.1021/jm000058o	L1210	1
11052798	10.1021/jm000058o	MOLT-4	1
11052798	10.1021/jm000058o	CCRF-CEM	1

Data from ChEMBL 36 via Core Engine