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Compound Detail

CHEMBL5395701

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CCN(CC)CCCOc1cc2nccc(Nc3ccc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)cc3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5395701
Phase Preclinical
Structure Type MOL
InChI Key ZWEUTNVTCGUCLT-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

650.8
MW (Da)
6.69
ALogP
8
HBA
3
HBD
108.1
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H36F2N6O4S
MW 650.75
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -1.17

Activity Summary

IC50 3 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 5.68 5.515 2100.0 2
HT-29
CHEMBL384
 IC50 5.26 5.26 5500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 2100.0 nM 5.68 Antiprolifertive activity against mouse BaF3 cells expressing TPR-MET assessed a... 35763868
BaF3 IC50 = 4500.0 nM 5.35 Antiprolifertive activity against mouse BaF3 cells expressing TPR-RON assessed a... 35763868
HT-29 IC50 = 5500.0 nM 5.26 Cytotoxicity against human HT-29 cells assessed as cell growth inhibition by MTT... 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