Compound Detail
CHEMBL4576664
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COc1cc2c(Oc3ccc(/C=N/NC(=O)Nc4ccccc4F)cc3F)ccnc2cc1OCCCN1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL4576664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJNPGLVPSBMGJK-QLQYKETESA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
589.6
MW (Da)
6.72
ALogP
7
HBA
2
HBD
97.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| A549 CHEMBL392 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| MKN-45 CHEMBL614354 | IC50 | 7.8 | 7.8 | 16.0 | 2 |
| HT-29 CHEMBL384 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.11 | 6.11 | 770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte growth factor receptor | IC50 | = | 4.3 | nM | 8.37 | Inhibition of c-Met (unknown origin) kinase activity using poly(Glu-Tyr) at 4:1 ... | 29157685 |
| A549 | IC50 | = | 9.0 | nM | 8.05 | Cytotoxicity against human A549 cells assessed as reduction in cell viability af... | 30453246 |
| MKN-45 | IC50 | = | 16.0 | nM | 7.8 | Cytotoxicity against human MKN45 cells assessed as reduction in cell viability a... | 30453246 |
| MKN-45 | IC50 | = | 16.0 | nM | 7.8 | Antiproliferative activity against human MKN-45 cells assessed as reduction in c... | 29157685 |
| HT-29 | IC50 | = | 59.0 | nM | 7.23 | Cytotoxicity against human HT-29 cells assessed as reduction in cell viability a... | 30453246 |
| MDA-MB-231 | IC50 | = | 770.0 | nM | 6.11 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 30453246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30453246 | 10.1016/j.ejmech.2018.11.013 | HT-29 | 1 |
| 30453246 | 10.1016/j.ejmech.2018.11.013 | MKN-45 | 1 |
| 30453246 | 10.1016/j.ejmech.2018.11.013 | MDA-MB-231 | 1 |
| 30453246 | 10.1016/j.ejmech.2018.11.013 | A549 | 1 |
| 29157685 | 10.1016/j.ejmech.2017.08.044 | MKN-45 | 1 |
| 29157685 | 10.1016/j.ejmech.2017.08.044 | Hepatocyte growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine