Compound Detail

CHEMBL4437648

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O=C(NCCN1CCOCC1)c1cc2c(o1)C(=O)c1ccccc1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4437648
Phase	Preclinical
Structure Type	MOL
InChI Key	HYRBINVMPNDOLN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.4

MW (Da)

1.12

ALogP

HBA

HBD

88.8

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CT26 CHEMBL613866	IC50	7.3	7.3	50.0	1
HT-29 CHEMBL384	IC50	6.43	6.43	370.0	1
U-251 CHEMBL615022	IC50	5.79	5.79	1630.0	1
PC-3 CHEMBL390	IC50	5.14	5.14	7190.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CT26	IC50	=	50.0	nM	7.3	Antiproliferative activity against mouse CT26 cells after 72 hrs by MTT assay	30472602
HT-29	IC50	=	370.0	nM	6.43	Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay	30472602
U-251	IC50	=	1630.0	nM	5.79	Antiproliferative activity against human U251 cells after 72 hrs by MTT assay	30472602
PC-3	IC50	=	7190.0	nM	5.14	Antiproliferative activity against human PC3 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	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	HepG2	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