Compound Detail
CHEMBL2311881
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Basic Information
| ChEMBL ID | CHEMBL2311881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMHRBAYCUDJCDU-SFQUDFHCSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
421.8
MW (Da)
3.70
ALogP
5
HBA
2
HBD
91.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.1
EC50 1 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | EC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.12 | 4.085 | 75000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | EC50 | = | 6500.0 | nM | 5.19 | Cytotoxicity against human HCT116 p53 +/+ and -/- cells after 72 hrs by MTT assa... | 23306052 |
| Unchecked | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of human Flag-tagged LEDGF interaction to His6-tagged HIV1 integrase ... | 23306052 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 75000.0 | nM | 4.12 | Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P... | 23306052 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 90000.0 | nM | 4.05 | Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-l... | 23306052 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23306052 | 10.1016/j.bmc.2012.12.012 | Human immunodeficiency virus type 1 integrase | 2 |
| 23306052 | 10.1016/j.bmc.2012.12.012 | Unchecked | 1 |
| 23306052 | 10.1016/j.bmc.2012.12.012 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine