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

CHEMBL5618850

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
O=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCCC(F)F)CS3)S(=O)(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5618850
Phase Preclinical
Structure Type MOL
InChI Key WTMBXPFOFSWPOP-QMMMGPOBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
1.36
ALogP
6
HBA
3
HBD
98.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18F3N3O4S2
MW 425.45
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.44

Activity Summary

IC50 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 160.0 nM 6.8 Antiproliferative activity against mouse B16 cells 39178726

Literature References

PubMed DOI Target Context # Activities
39178726 10.1016/j.ejmech.2024.116774 Tyrosine-protein phosphatase non-receptor type 1 1
39178726 10.1016/j.ejmech.2024.116774 Tyrosine-protein phosphatase non-receptor type 2 1
39178726 10.1016/j.ejmech.2024.116774 B16 1

Data from ChEMBL 36 via Core Engine