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

CHEMBL5425662

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
CCN(CC)CCCOc1cc2nccc(Oc3ccc(CC(=O)NN4C(=O)CSC4c4c(F)cccc4F)cc3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5425662
Phase Preclinical
Structure Type MOL
InChI Key VTVRCMDDXGSWGE-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

650.8
MW (Da)
6.27
ALogP
8
HBA
1
HBD
93.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H36F2N4O5S
MW 650.75
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -0.94

Activity Summary

IC50 4 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 5.89 5.735 1300.0 2
HT-29
CHEMBL384
 IC50 5.8 5.8 1600.0 1
HCT-116
CHEMBL394
 IC50 5.11 5.11 7800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 1300.0 nM 5.89 Antiprolifertive activity against mouse BaF3 cells expressing TPR-MET assessed a... 35763868
HT-29 IC50 = 1600.0 nM 5.8 Cytotoxicity against human HT-29 cells assessed as cell growth inhibition by MTT... 35763868
BaF3 IC50 = 2600.0 nM 5.58 Antiprolifertive activity against mouse BaF3 cells expressing TPR-RON assessed a... 35763868
HCT-116 IC50 = 7800.0 nM 5.11 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition by M... 35763868

Literature References

PubMed DOI Target Context # Activities
35763868 10.1016/j.ejmech.2022.114561 BaF3 2
35763868 10.1016/j.ejmech.2022.114561 HT-29 1
35763868 10.1016/j.ejmech.2022.114561 HCT-116 1

Data from ChEMBL 36 via Core Engine