Compound Detail
CHEMBL3764523
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COc1cc2c(Oc3ccc(/C=N/NC(=O)Nc4ccc(Br)cc4)cc3F)ccnc2cc1OCCCN1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL3764523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXZWYYUFOHIIPT-QLQYKETESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
650.5
MW (Da)
7.35
ALogP
7
HBA
2
HBD
97.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 60.0 | nM | 7.22 | Cytotoxicity against human MKN45 cells after 72 hrs by MTT assay | 26897090 |
| HT-29 | IC50 | = | 270.0 | nM | 6.57 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 26897090 |
| MDA-MB-231 | IC50 | = | 800.0 | nM | 6.1 | Cytotoxicity against human MDA-MB-231 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 |
Data from ChEMBL 36 via Core Engine