Compound Detail

CHEMBL4450167

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O=C1c2ccccc2C(=O)c2oc(C(=O)N3CCOCC3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4450167
Phase	Preclinical
Structure Type	MOL
InChI Key	PNFMYFBXIDMIFP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

311.3

MW (Da)

1.53

ALogP

HBA

HBD

76.8

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CT26 CHEMBL613866	IC50	6.24	6.24	570.0	1
HT-29 CHEMBL384	IC50	6.07	6.07	860.0	1
U-251 CHEMBL615022	IC50	5.66	5.66	2190.0	1
PC-3 CHEMBL390	IC50	5.17	5.17	6840.0	1
HepG2 CHEMBL395	IC50	5.14	5.14	7300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CT26	IC50	=	570.0	nM	6.24	Antiproliferative activity against mouse CT26 cells after 72 hrs by MTT assay	30472602
HT-29	IC50	=	860.0	nM	6.07	Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay	30472602
U-251	IC50	=	2190.0	nM	5.66	Antiproliferative activity against human U251 cells after 72 hrs by MTT assay	30472602
PC-3	IC50	=	6840.0	nM	5.17	Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay	30472602
HepG2	IC50	=	7300.0	nM	5.14	Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay	30472602

PubMed	DOI	Target Context	# Activities
31814956	10.1039/C9MD00295B	Mycobacterium tuberculosis	1
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