Compound Detail
CHEMBL3764722
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COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4cc5ccccc5[nH]4)cc3F)ccnc2cc1OCCCN1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL3764722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTDYFYSLZITPFM-SEBMTOOBSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
610.7
MW (Da)
7.07
ALogP
7
HBA
3
HBD
113.1
PSA (Ų)
0.08
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 780.0 | nM | 6.11 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 26897090 |
| HT-29 | IC50 | = | 820.0 | nM | 6.09 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 26897090 |
| NON-PROTEIN TARGET | IC50 | = | 830.0 | nM | 6.08 | Cytotoxicity against human MKN45 cells after 72 hrs by MTT assay | 26897090 |
| MDA-MB-231 | IC50 | = | 980.0 | nM | 6.01 | 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 | HT-29 | 1 |
| 26897090 | 10.1016/j.bmc.2016.02.003 | A549 | 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