Compound Detail

CHEMBL3317594

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CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(CCCCl)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3317594
Phase	Preclinical
Structure Type	MOL
InChI Key	SGCYUVORERTVIJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.8

MW (Da)

2.98

ALogP

HBA

HBD

74.1

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MOLT-4 CHEMBL614177	IC50	7.3	7.3	50.0	1
CCRF-CEM CHEMBL382	IC50	6.47	6.47	340.0	1
K562 CHEMBL385	IC50	5.68	5.68	2070.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.96	4.96	11070.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MOLT-4	IC50	=	50.0	nM	7.3	Cytotoxicity against human MOLT4 cells after 48 hrs by Alamar blue assay	25064348
CCRF-CEM	IC50	=	340.0	nM	6.47	Cytotoxicity against human CCRF-CEM cells after 48 hrs by Alamar blue assay	25064348
K562	IC50	=	2070.0	nM	5.68	Cytotoxicity against human K562 cells after 48 hrs by Alamar blue assay	25064348
NON-PROTEIN TARGET	IC50	=	11070.0	nM	4.96	Cytotoxicity against human KG1 cells after 48 hrs by Alamar blue assay	25064348

PubMed	DOI	Target Context	# Activities
25064348	10.1016/j.ejmech.2014.07.079	PBMC	2
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

Data from ChEMBL 36 via Core Engine