Compound Detail

CHEMBL493619

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COc1cc(C(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)s2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL493619
Phase	Preclinical
Structure Type	MOL
InChI Key	QXFSWZVSCXDNAL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.4

MW (Da)

4.58

ALogP

HBA

HBD

87.9

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.85	5.85	1400.0	1
MOLT-4 CHEMBL614177	IC50	5.77	5.77	1700.0	1
CCRF-CEM CHEMBL382	IC50	5.75	5.75	1800.0	1
L1210 CHEMBL386	IC50	5.68	5.68	2100.0	1
FM3A CHEMBL614297	IC50	5.68	5.68	2100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	1400.0	nM	5.85	Antiproliferative activity against human HeLa cells after 2 days	18440234
MOLT-4	IC50	=	1700.0	nM	5.77	Antiproliferative activity against human MOLT4 cells after 2 days	18440234
CCRF-CEM	IC50	=	1800.0	nM	5.75	Antiproliferative activity against human CEM cells after 2 days	18440234
L1210	IC50	=	2100.0	nM	5.68	Antiproliferative activity against mouse L1210 cells after 2 days	18440234
FM3A	IC50	=	2100.0	nM	5.68	Antiproliferative activity against mouse FM3A cells after 2 days	18440234

PubMed	DOI	Target Context	# Activities
18440234	10.1016/j.bmc.2008.04.026	L1210	1
18440234	10.1016/j.bmc.2008.04.026	FM3A	1
18440234	10.1016/j.bmc.2008.04.026	MOLT-4	1
18440234	10.1016/j.bmc.2008.04.026	CCRF-CEM	1
18440234	10.1016/j.bmc.2008.04.026	HeLa	1

Data from ChEMBL 36 via Core Engine