Compound Detail

CHEMBL4463873

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O=C1c2ccccc2C(=O)c2oc(C(=O)N3CCSCC3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4463873
Phase	Preclinical
Structure Type	MOL
InChI Key	DYSHHTKMFBJEPK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

327.4

MW (Da)

2.24

ALogP

HBA

HBD

67.6

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CT26 CHEMBL613866	IC50	5.87	5.87	1350.0	1
HT-29 CHEMBL384	IC50	5.78	5.78	1650.0	1
U-251 CHEMBL615022	IC50	5.51	5.51	3100.0	1
PC-3 CHEMBL390	IC50	5.23	5.23	5830.0	1
HepG2 CHEMBL395	IC50	5.02	5.02	9630.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CT26	IC50	=	1350.0	nM	5.87	Antiproliferative activity against mouse CT26 cells after 72 hrs by MTT assay	30472602
HT-29	IC50	=	1650.0	nM	5.78	Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay	30472602
U-251	IC50	=	3100.0	nM	5.51	Antiproliferative activity against human U251 cells after 72 hrs by MTT assay	30472602
PC-3	IC50	=	5830.0	nM	5.23	Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay	30472602
HepG2	IC50	=	9630.0	nM	5.02	Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay	30472602

PubMed	DOI	Target Context	# Activities
31814956	10.1039/C9MD00295B	Mycobacterium tuberculosis	8
30472602	10.1016/j.ejmech.2018.10.067	HepG2	1
30472602	10.1016/j.ejmech.2018.10.067	U-251	1
30472602	10.1016/j.ejmech.2018.10.067	CT26	1
30472602	10.1016/j.ejmech.2018.10.067	HT-29	1
30472602	10.1016/j.ejmech.2018.10.067	PC-3	1
30472602	10.1016/j.ejmech.2018.10.067	No relevant target	1

Data from ChEMBL 36 via Core Engine