Compound Detail

CHEMBL217301

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COc1cc(C(=O)c2sc(-c3ccsc3)cc2N)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL217301
Phase	Preclinical
Structure Type	MOL
InChI Key	TYFSZVRCFYJMES-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.5

MW (Da)

4.32

ALogP

HBA

HBD

70.8

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
FM3A CHEMBL614297	IC50	8.43	8.43	3.7	1
MOLT-4 CHEMBL614177	IC50	8.06	8.06	8.8	1
CCRF-CEM CHEMBL382	IC50	8.02	8.02	9.6	1
L1210 CHEMBL386	IC50	7.92	7.92	12.0	1
Tubulin CHEMBL2095182	IC50	5.89	5.89	1300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
FM3A	IC50	=	3.7	nM	8.43	Antiproliferative activity against mouse FM3A cells	17034150
MOLT-4	IC50	=	8.8	nM	8.06	Antiproliferative activity against human Molt4/C8 cells	17034150
CCRF-CEM	IC50	=	9.6	nM	8.02	Antiproliferative activity against human CEM cells	17034150
L1210	IC50	=	12.0	nM	7.92	Antiproliferative activity against mouse L1210 cells	17034150
Tubulin	IC50	=	1300.0	nM	5.89	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