Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4870233

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CNc1cc(C)nc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4870233
Phase Preclinical
Structure Type MOL
InChI Key FZBMIKJVIIESRJ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

342.2
MW (Da)
2.68
ALogP
6
HBA
4
HBD
103.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H13Cl2N7O
MW 342.19
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.97

Activity Summary

EC50 3 meas. best 4.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 EC50 4.63 4.63 23400.0 1
NCM460
CHEMBL4483264
 EC50 4.18 4.18 65260.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 5.56 10^4/M/s Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 EC50 = 23400.0 nM 4.63 Reversal of 5-FU resistance against human HCT-116 cells overexpressing DPD asses... 34411894
NCM460 EC50 = 65260.0 nM 4.18 Cytotoxicity against human NCM460 cells assessed as cell viability measured afte... 34411894

Literature References

PubMed DOI Target Context # Activities
34411894 10.1016/j.ejmech.2021.113775 Sphingosine 1-phosphate receptor 2 3
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