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Compound Detail

CHEMBL5411136

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CCN1CCN(CCCOc2cc3nccc(Oc4c(F)cc(NC(=O)NN5C(=O)CSC5c5ccc(F)cc5)cc4F)c3cc2OC)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5411136
Phase Preclinical
Structure Type MOL
InChI Key SNEKCQFDVVXTRF-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

710.8
MW (Da)
6.17
ALogP
9
HBA
2
HBD
108.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H37F3N6O5S
MW 710.78
Aromatic Rings 4
Heavy Atoms 50
NP-Likeness -1.14

Activity Summary

IC50 4 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 7.15 7.0 71.0 2
HCT-116
CHEMBL394
 IC50 6.7 6.7 200.0 1
HT-29
CHEMBL384
 IC50 6.28 6.28 520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 71.0 nM 7.15 Antiprolifertive activity against mouse BaF3 cells expressing TPR-MET assessed a... 35763868
BaF3 IC50 = 140.0 nM 6.85 Antiprolifertive activity against mouse BaF3 cells expressing TPR-RON assessed a... 35763868
HCT-116 IC50 = 200.0 nM 6.7 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition by M... 35763868
HT-29 IC50 = 520.0 nM 6.28 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