Compound Detail
CHEMBL259012
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Basic Information
| ChEMBL ID | CHEMBL259012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAAZDRRTROWGPM-NVMNQCDNSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
339.3
MW (Da)
3.54
ALogP
4
HBA
2
HBD
79.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.07
EC50 1 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.07 | 5.85 | 860.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.08 | 5.08 | 8350.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 860.0 | nM | 6.07 | Inhibition of HIV1 integrase | 18417342 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 2330.0 | nM | 5.63 | Inhibition of HIV1 integrase strand transfer activity | 18417342 |
| Human immunodeficiency virus 1 | EC50 | = | 8350.0 | nM | 5.08 | Antiviral activity against HIV1 3B assessed as inhibition of viral-induced cytop... | 18417342 |
| Unchecked | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of HIV1 His6-tagged integrase-FLAG-tagged LEDGF/p75 (unknown origin) ... | 23688234 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18417342 | 10.1016/j.bmcl.2008.03.089 | Human immunodeficiency virus type 1 integrase | 2 |
| 18417342 | 10.1016/j.bmcl.2008.03.089 | Human immunodeficiency virus 1 | 1 |
| 18417342 | 10.1016/j.bmcl.2008.03.089 | MT4 | 1 |
| 18417342 | 10.1016/j.bmcl.2008.03.089 | Unchecked | 1 |
| 23688234 | 10.1021/jm301916b | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine