Compound Detail

CHEMBL4788798

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CCS(=O)(=O)N(C)c1ccc(NC(=O)c2ccc(OC)cc2)cc1OCc1cc(OC)ccc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4788798
Phase	Preclinical
Structure Type	MOL
InChI Key	FIQDGCIYCNETRN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

514.6

MW (Da)

4.33

ALogP

HBA

HBD

103.4

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T98G CHEMBL614775	IC50	8.24	8.24	5.7	1
U-251 CHEMBL615022	IC50	8.16	8.16	7.0	1
U-87 MG CHEMBL614247	IC50	8.11	8.11	7.8	1
A 172 CHEMBL614512	IC50	8.09	8.09	8.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T98G	IC50	=	5.71	nM	8.24	Antiproliferative activity against human T98G cells overexpressing AR assessed a...	33523674
U-251	IC50	=	6.97	nM	8.16	Antiproliferative activity against human U-251 cells assessed as reduction in ce...	33523674
U-87 MG	IC50	=	7.83	nM	8.11	Antiproliferative activity against human U87 cells assessed as reduction in cell...	33523674
A 172	IC50	=	8.21	nM	8.09	Antiproliferative activity against human A 172 cells assessed as reduction in ce...	33523674

PubMed	DOI	Target Context	# Activities
33523674	10.1021/acs.jmedchem.0c01537	ADMET	18
33523674	10.1021/acs.jmedchem.0c01537	T98G	1
33523674	10.1021/acs.jmedchem.0c01537	U-251	1
33523674	10.1021/acs.jmedchem.0c01537	A 172	1
33523674	10.1021/acs.jmedchem.0c01537	U-87 MG	1

Data from ChEMBL 36 via Core Engine