Compound Detail
CHEMBL2311894
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CCN(CC)c1ccc(/C=C2\CCC(/C=N/N=C/c3c(C)[nH]c4ccccc34)=C2N2CCOCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL2311894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNPOCKUYVVPPNF-ZUKBMUMBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
495.7
MW (Da)
6.19
ALogP
5
HBA
1
HBD
56.2
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of human Flag-tagged LEDGF interaction to His6-tagged HIV1 integrase ... | 23306052 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23306052 | 10.1016/j.bmc.2012.12.012 | HCT-116 | 1 |
| 23306052 | 10.1016/j.bmc.2012.12.012 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine