Compound Detail

CHEMBL4441180

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CCN1CCN(C(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4441180
Phase	Preclinical
Structure Type	MOL
InChI Key	FZQLWWKYJZWYIK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

338.4

MW (Da)

1.83

ALogP

HBA

HBD

70.8

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	6.68	6.68	210.0	1
CT26 CHEMBL613866	IC50	6.23	6.23	590.0	1
U-251 CHEMBL615022	IC50	6.06	6.06	870.0	1
PC-3 CHEMBL390	IC50	5.69	5.69	2060.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	210.0	nM	6.68	Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay	30472602
CT26	IC50	=	590.0	nM	6.23	Antiproliferative activity against mouse CT26 cells after 72 hrs by MTT assay	30472602
U-251	IC50	=	870.0	nM	6.06	Antiproliferative activity against human U251 cells after 72 hrs by MTT assay	30472602
PC-3	IC50	=	2060.0	nM	5.69	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	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