Compound Detail
CHEMBL4167741
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COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)cc3)ccnc2cc1OCCCN1CCCC1
Basic Information
| ChEMBL ID | CHEMBL4167741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHEKPYDPMXZOGA-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
649.7
MW (Da)
6.49
ALogP
8
HBA
2
HBD
105.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| BaF3 CHEMBL614524 | IC50 | 7.18 | 7.0 | 66.0 | 2 |
| HT-29 CHEMBL384 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.09 | 6.09 | 810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte growth factor receptor | IC50 | = | 37.0 | nM | 7.43 | Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after... | 29407963 |
| BaF3 | IC50 | = | 66.0 | nM | 7.18 | Antiprolifertive activity against mouse BaF3 cells expressing TPR-MET assessed a... | 35763868 |
| BaF3 | IC50 | = | 150.0 | nM | 6.82 | Antiprolifertive activity against mouse BaF3 cells expressing TPR-RON assessed a... | 35763868 |
| HT-29 | IC50 | = | 160.0 | nM | 6.8 | Cytotoxicity against human HT-29 cells assessed as cell growth inhibition by MTT... | 35763868 |
| HCT-116 | IC50 | = | 810.0 | nM | 6.09 | 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 |
| 29407963 | 10.1016/j.ejmech.2018.01.061 | Hepatocyte growth factor receptor | 1 |
| 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