Compound Detail

CHEMBL4861095

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O=C(Nc1cc(Cl)nc(Cl)c1)Nc1cc(Cl)nc(OC2CCCC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4861095
Phase	Preclinical
Structure Type	MOL
InChI Key	UBLMSHTVRRVDKU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.7

MW (Da)

5.40

ALogP

HBA

HBD

76.1

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 5.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	EC50	5.29	5.29	5120.0	1
Unchecked CHEMBL612545	EC50	5.21	5.21	6150.0	1
NCM460 CHEMBL4483264	EC50	4.67	4.67	21430.0	1

Parameter	Value	Units	Species
Ka	4.49	10^5/M/s	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	EC50	=	5120.0	nM	5.29	Reversal of 5-FU resistance against human HCT-116 cells overexpressing DPD asses...	34411894
Unchecked	EC50	=	6150.0	nM	5.21	Reversal of 5-FU resistance against human SW620/5-FU cells assessed as inhibitio...	34411894
NCM460	EC50	=	21430.0	nM	4.67	Cytotoxicity against human NCM460 cells assessed as cell viability measured afte...	34411894

PubMed	DOI	Target Context	# Activities
34411894	10.1016/j.ejmech.2021.113775	Sphingosine 1-phosphate receptor 2	4
34411894	10.1016/j.ejmech.2021.113775	Unchecked	1
34411894	10.1016/j.ejmech.2021.113775	HCT-116	1
34411894	10.1016/j.ejmech.2021.113775	NCM460	1

Data from ChEMBL 36 via Core Engine