Compound Detail

CHEMBL362315

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COc1cc(C(=O)c2c(N)sc3c2CCCC3)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL362315
Phase	Preclinical
Structure Type	MOL
InChI Key	UFCXZXHZPWSXTE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.4

MW (Da)

3.47

ALogP

HBA

HBD

70.8

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MOLT-4 CHEMBL614177	IC50	5.8	5.8	1580.0	1
CCRF-CEM CHEMBL382	IC50	5.67	5.67	2150.0	1
L1210 CHEMBL386	IC50	5.65	5.65	2240.0	1
FM3A CHEMBL614297	IC50	5.25	5.25	5680.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MOLT-4	IC50	=	1580.0	nM	5.8	Concentration required to inhibit human T-lymphoblast Molt4/C8 cell line prolife...	16005627
CCRF-CEM	IC50	=	2150.0	nM	5.67	Concentration required to inhibit human T-lymphoblast CEM cell line proliferatio...	16005627
L1210	IC50	=	2240.0	nM	5.65	Concentration required to inhibit murine leukemia L1210 cell line proliferation	16005627
FM3A	IC50	=	5680.0	nM	5.25	Concentration required to inhibit murine mammary carcinoma FM3A cell line prolif...	16005627

PubMed	DOI	Target Context	# Activities
16005627	10.1016/j.bmcl.2005.06.022	Tubulin beta chain	2
16005627	10.1016/j.bmcl.2005.06.022	L1210	1
16005627	10.1016/j.bmcl.2005.06.022	FM3A	1
16005627	10.1016/j.bmcl.2005.06.022	MOLT-4	1
16005627	10.1016/j.bmcl.2005.06.022	CCRF-CEM	1
16005627	10.1016/j.bmcl.2005.06.022	Beta tubulin	1

Data from ChEMBL 36 via Core Engine