Compound Detail
CHEMBL4160512
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COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)cc3F)ccnc2cc1OCCCN1CCCC1
Basic Information
| ChEMBL ID | CHEMBL4160512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDFLNOUYFMFPGQ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
667.7
MW (Da)
6.63
ALogP
8
HBA
2
HBD
105.3
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.04 | 5.04 | 9040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte growth factor receptor | IC50 | = | 30.0 | nM | 7.52 | Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after... | 29407963 |
| HT-29 | IC50 | = | 350.0 | nM | 6.46 | Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay | 30503936 |
| A549 | IC50 | = | 690.0 | nM | 6.16 | Antiproliferative activity against human A549 cells after 72 hrs by MTT assay | 30503936 |
| MDA-MB-231 | IC50 | = | 9040.0 | nM | 5.04 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 30503936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29407963 | 10.1016/j.ejmech.2018.01.061 | Hepatocyte growth factor receptor | 1 |
| 30503936 | 10.1016/j.ejmech.2018.11.057 | A549 | 1 |
| 30503936 | 10.1016/j.ejmech.2018.11.057 | Hepatocyte growth factor receptor | 1 |
| 30503936 | 10.1016/j.ejmech.2018.11.057 | HT-29 | 1 |
| 30503936 | 10.1016/j.ejmech.2018.11.057 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine