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Compound Detail

CHEMBL5407382

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CCN1CCN(CCCOc2cc3nccc(Oc4ccc(NC(=O)NN5C(=O)CSC5c5c(F)cccc5F)cc4)c3cc2OC)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5407382
Phase Preclinical
Structure Type MOL
InChI Key URQBBVBWNWVXML-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

692.8
MW (Da)
6.03
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 C35H38F2N6O5S
MW 692.79
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -1.14

Activity Summary

IC50 4 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 7.23 7.06 59.0 2
HCT-116
CHEMBL394
 IC50 6.96 6.96 110.0 1
HT-29
CHEMBL384
 IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 59.0 nM 7.23 Antiprolifertive activity against mouse BaF3 cells expressing TPR-MET assessed a... 35763868
HCT-116 IC50 = 110.0 nM 6.96 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition by M... 35763868
BaF3 IC50 = 130.0 nM 6.89 Antiprolifertive activity against mouse BaF3 cells expressing TPR-RON assessed a... 35763868
HT-29 IC50 = 220.0 nM 6.66 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