Compound Detail

CHEMBL3317591

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CC(C)CC(C)(O)c1cn(C2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3317591
Phase	Preclinical
Structure Type	MOL
InChI Key	FIOFSEHTRJVXMN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.5

MW (Da)

3.06

ALogP

HBA

HBD

94.3

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.88	5.88	1320.0	1
MOLT-4 CHEMBL614177	IC50	5.83	5.83	1470.0	1
CCRF-CEM CHEMBL382	IC50	5.75	5.75	1770.0	1
K562 CHEMBL385	IC50	5.72	5.72	1910.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	1320.0	nM	5.88	Cytotoxicity against human KG1 cells after 48 hrs by Alamar blue assay	25064348
MOLT-4	IC50	=	1470.0	nM	5.83	Cytotoxicity against human MOLT4 cells after 48 hrs by Alamar blue assay	25064348
CCRF-CEM	IC50	=	1770.0	nM	5.75	Cytotoxicity against human CCRF-CEM cells after 48 hrs by Alamar blue assay	25064348
K562	IC50	=	1910.0	nM	5.72	Cytotoxicity against human K562 cells after 48 hrs by Alamar blue assay	25064348

PubMed	DOI	Target Context	# Activities
25064348	10.1016/j.ejmech.2014.07.079	ADMET	1
25064348	10.1016/j.ejmech.2014.07.079	MOLT-4	1
25064348	10.1016/j.ejmech.2014.07.079	CCRF-CEM	1
25064348	10.1016/j.ejmech.2014.07.079	NON-PROTEIN TARGET	1
25064348	10.1016/j.ejmech.2014.07.079	K562	1
25064348	10.1016/j.ejmech.2014.07.079	PBMC	1

Data from ChEMBL 36 via Core Engine