Compound Detail
CHEMBL49387
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Basic Information
| ChEMBL ID | CHEMBL49387 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVMQPJZKQGRAOE-MDZDMXLPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
370.4
MW (Da)
2.55
ALogP
7
HBA
0
HBD
108.5
PSA (Ų)
0.17
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.35 | 4.295 | 45000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 45000.0 | nM | 4.35 | Inhibitory activity against HIV-1 integrase. | 15026063 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 57000.0 | nM | 4.24 | Inhibitory activity against HIV-1 integrase. | 15026063 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15026063 | 10.1016/j.bmcl.2004.01.037 | Human immunodeficiency virus type 1 integrase | 2 |
| 15026063 | 10.1016/j.bmcl.2004.01.037 | ADMET | 1 |
| 15026063 | 10.1016/j.bmcl.2004.01.037 | MT4 | 1 |
| 15026063 | 10.1016/j.bmcl.2004.01.037 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine