Compound Detail

CHEMBL4751085

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CC(C)(C)c1cc(NC2=NC(=O)CS2)no1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4751085
Phase	Preclinical
Structure Type	MOL
InChI Key	WZIIWDACMQEGPQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

239.3

MW (Da)

2.01

ALogP

HBA

HBD

67.5

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	6.82	6.82	150.0	1
MCF7 CHEMBL387	IC50	5.03	5.03	9420.0	1
HCT-116 CHEMBL394	IC50	4.94	4.94	11480.0	1
HepG2 CHEMBL395	IC50	4.74	4.74	18270.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	150.0	nM	6.82	Inhibition of EGFR-TK (unknown origin) relative to control	33065442
MCF7	IC50	=	9420.0	nM	5.03	Antitumor activity against human MCF7 cells assessed as inhibition of cell viabi...	33065442
HCT-116	IC50	=	11480.0	nM	4.94	Antitumor activity against human HCT-116 cells assessed as inhibition of cell vi...	33065442
HepG2	IC50	=	18270.0	nM	4.74	Antitumor activity against human HepG2 cells assessed as inhibition of cell viab...	33065442

PubMed	DOI	Target Context	# Activities
33065442	10.1016/j.bmc.2020.115674	Epidermal growth factor receptor	2
33065442	10.1016/j.bmc.2020.115674	HCT-116	1
33065442	10.1016/j.bmc.2020.115674	MCF7	1
33065442	10.1016/j.bmc.2020.115674	HepG2	1
33065442	10.1016/j.bmc.2020.115674	No relevant target	1

Data from ChEMBL 36 via Core Engine