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Compound Detail

CHEMBL5398121

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

Basic Information

ChEMBL ID CHEMBL5398121
Phase Preclinical
Structure Type MOL
InChI Key GJMGQRRPZZMIPE-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

636.7
MW (Da)
6.34
ALogP
8
HBA
1
HBD
93.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H34F2N4O5S
MW 636.72
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -0.98

Activity Summary

IC50 4 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 6.48 6.255 330.0 2
HT-29
CHEMBL384
 IC50 6.17 6.17 680.0 1
HCT-116
CHEMBL394
 IC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 330.0 nM 6.48 Antiprolifertive activity against mouse BaF3 cells expressing TPR-MET assessed a... 35763868
HT-29 IC50 = 680.0 nM 6.17 Cytotoxicity against human HT-29 cells assessed as cell growth inhibition by MTT... 35763868
BaF3 IC50 = 930.0 nM 6.03 Antiprolifertive activity against mouse BaF3 cells expressing TPR-RON assessed a... 35763868
HCT-116 IC50 = 3200.0 nM 5.5 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