Compound Detail

CHEMBL2441552

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CCCCCCCCc1ccc(CO[C@@H]2CN[C@H](CO)C2)cc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2441552
Phase	Preclinical
Structure Type	MOL
InChI Key	ICGWLOCGXMULOL-FKLPMGAJSA-N
Parent Compound	CHEMBL3040726
Active Moiety	CHEMBL3040726

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

319.5

MW (Da)

3.83

ALogP

HBA

HBD

41.5

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.08	4.93	8400.0	2
CCRF-CEM CHEMBL382	IC50	4.94	4.94	11600.0	1
BV-173 CHEMBL2366145	IC50	4.86	4.86	13800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	8400.0	nM	5.08	Cytotoxicity against BCR-ABL fusion protein 190 expressing mouse bone marrow cel...	24273632
CCRF-CEM	IC50	=	11600.0	nM	4.94	Cytotoxicity against Ph-negative human CCRF-CEM cells after 72 hrs by vital dye ...	24273632
BV-173	IC50	=	13800.0	nM	4.86	Cytotoxicity against Ph-positive human BV173 cells after 72 hrs by vital dye exc...	24273632
NON-PROTEIN TARGET	IC50	=	16700.0	nM	4.78	Cytotoxicity against Ph-positive human SUP-B15 cells after 72 hrs by vital dye e...	24273632

PubMed	DOI	Target Context	# Activities
24273632	10.1021/ml4002425	NON-PROTEIN TARGET	2
24273632	10.1021/ml4002425	CCRF-CEM	1
24273632	10.1021/ml4002425	BV-173	1

Data from ChEMBL 36 via Core Engine