Compound Detail

CHEMBL1203292

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CN(C)CC1CCC/C(=C\c2ccc(OC(=O)c3ccccc3)cc2)C1=O.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1203292
Phase	Preclinical
Structure Type	MOL
InChI Key	RUENDVLSVQAFOL-QTCZRQAZSA-N
Parent Compound	CHEMBL422435
Active Moiety	CHEMBL422435

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.5

MW (Da)

4.22

ALogP

HBA

HBD

46.6

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P388 CHEMBL389	IC50	6.75	6.75	180.0	1
L1210 CHEMBL386	IC50	4.63	4.63	23400.0	1
MOLT-4 CHEMBL614177	IC50	4.62	4.62	24100.0	1
CCRF-CEM CHEMBL382	IC50	4.53	4.53	29400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P388	IC50	=	180.0	nM	6.75	Concentration required to inhibit 50% of cell growth on murine P388 D1 cells.	11052798
L1210	IC50	=	23400.0	nM	4.63	Concentration required to inhibit 50% of cell growth on murine L1210 cells.	11052798
MOLT-4	IC50	=	24100.0	nM	4.62	Concentration required to inhibit 50% of cell growth on human Molt 4/C8 cells.	11052798
CCRF-CEM	IC50	=	29400.0	nM	4.53	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