Compound Detail

CHEMBL4858060

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O=C(Nc1cc(Cl)nc(Cl)c1)Nc1cc2ccc(Br)cn2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4858060
Phase	Preclinical
Structure Type	MOL
InChI Key	OUTVAYUUIWCGGC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.1

MW (Da)

4.44

ALogP

HBA

HBD

71.3

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 5.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	EC50	5.28	5.28	5260.0	1
NCM460 CHEMBL4483264	EC50	5.05	5.05	8940.0	1
Unchecked CHEMBL612545	EC50	4.93	4.93	11720.0	1

Parameter	Value	Units	Species
Ka	8.31	10^7/M/s	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	EC50	=	5260.0	nM	5.28	Reversal of 5-FU resistance against human HCT-116 cells overexpressing DPD asses...	34411894
NCM460	EC50	=	8940.0	nM	5.05	Cytotoxicity against human NCM460 cells assessed as cell viability measured afte...	34411894
Unchecked	EC50	=	11720.0	nM	4.93	Reversal of 5-FU resistance against human SW620/5-FU cells assessed as inhibitio...	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