Compound Detail
CHEMBL3764060
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COc1cc2c(Oc3ccc(NC(=S)N/N=C/c4ccc(F)cc4Cl)cc3F)ccnc2cc1OCCCN1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL3764060 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJHZYMVZOMXCQW-HASSKWOGSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
640.2
MW (Da)
7.54
ALogP
7
HBA
2
HBD
80.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 7.77 | 7.77 | 16.8 | 1 |
| A549 CHEMBL392 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| PBL CHEMBL614233 | IC50 | 4.47 | 4.47 | 34120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte growth factor receptor | IC50 | = | 16.83 | nM | 7.77 | Inhibition of c-Met kinase (unknown origin) using poly(glu,Tyr)4:1 as substrate ... | 26897090 |
| A549 | IC50 | = | 230.0 | nM | 6.64 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 26897090 |
| HT-29 | IC50 | = | 420.0 | nM | 6.38 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 26897090 |
| NON-PROTEIN TARGET | IC50 | = | 820.0 | nM | 6.09 | Cytotoxicity against human MKN45 cells after 72 hrs by MTT assay | 26897090 |
| MDA-MB-231 | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay | 26897090 |
| PBL | IC50 | = | 34120.0 | nM | 4.47 | Cytotoxicity against human PBL cells after 72 hrs by MTT assay | 26897090 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26897090 | 10.1016/j.bmc.2016.02.003 | A549 | 1 |
| 26897090 | 10.1016/j.bmc.2016.02.003 | HT-29 | 1 |
| 26897090 | 10.1016/j.bmc.2016.02.003 | NON-PROTEIN TARGET | 1 |
| 26897090 | 10.1016/j.bmc.2016.02.003 | MDA-MB-231 | 1 |
| 26897090 | 10.1016/j.bmc.2016.02.003 | PBL | 1 |
| 26897090 | 10.1016/j.bmc.2016.02.003 | Hepatocyte growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine