Compound Detail
CHEMBL1652486
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COc1ccc(CCC(=O)Nc2ccc(N[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(O)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL1652486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJBJTMLHGJZCAD-IIFCFJOHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
652.7
MW (Da)
5.81
ALogP
10
HBA
3
HBD
133.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.91 | 8.71 | 1.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1.23 | nM | 8.91 | Cytotoxicity against human 95-D cells after 72 hrs by MTT assay | 21145139 |
| NON-PROTEIN TARGET | IC50 | = | 3.08 | nM | 8.51 | Cytotoxicity against human KB/VCR cells after 72 hrs by MTT assay | 21145139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21145139 | 10.1016/j.ejmech.2010.11.016 | NON-PROTEIN TARGET | 2 |
| 21145139 | 10.1016/j.ejmech.2010.11.016 | KB | 2 |
| 21145139 | 10.1016/j.ejmech.2010.11.016 | A549 | 1 |
Data from ChEMBL 36 via Core Engine