Compound Detail

CHEMBL387263

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COc1cc(C(=O)c2sc(-c3cccc([N+](=O)[O-])c3)cc2N)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL387263
Phase	Preclinical
Structure Type	MOL
InChI Key	AEFDRIUWDBOZAT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.4

MW (Da)

4.16

ALogP

HBA

HBD

113.9

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	8.23	8.23	5.9	1
MOLT-4 CHEMBL614177	IC50	8.12	8.12	7.5	1
L1210 CHEMBL386	IC50	7.96	7.96	11.0	1
FM3A CHEMBL614297	IC50	7.77	7.77	17.0	1
Tubulin CHEMBL2095182	IC50	6.01	6.01	970.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	5.9	nM	8.23	Antiproliferative activity against human CEM cells	17034150
MOLT-4	IC50	=	7.5	nM	8.12	Antiproliferative activity against human Molt4/C8 cells	17034150
L1210	IC50	=	11.0	nM	7.96	Antiproliferative activity against mouse L1210 cells	17034150
FM3A	IC50	=	17.0	nM	7.77	Antiproliferative activity against mouse FM3A cells	17034150
Tubulin	IC50	=	970.0	nM	6.01	Inhibition of tubulin polymerization	17034150

PubMed	DOI	Target Context	# Activities
17034150	10.1021/jm060804a	Tubulin	2
17034150	10.1021/jm060804a	HL-60	2
17034150	10.1021/jm060804a	L1210	1
17034150	10.1021/jm060804a	FM3A	1
17034150	10.1021/jm060804a	MOLT-4	1
17034150	10.1021/jm060804a	CCRF-CEM	1

Data from ChEMBL 36 via Core Engine