Compound Detail
CHEMBL2029094
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O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@@H](O)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
Basic Information
| ChEMBL ID | CHEMBL2029094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUBQPQZMEBZMAN-VXSCMTMISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
466.4
MW (Da)
-0.88
ALogP
13
HBA
9
HBD
230.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.65 | 4.405 | 22500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 22500.0 | nM | 4.65 | IC50 was measured as concentration required to inhibit 50% of HIV-integrase inte... | 7699704 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 69700.0 | nM | 4.16 | IC50 was measured as concentration required to inhibit 50% of HIV-integrase clea... | 7699704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7699704 | 10.1021/jm00006a006 | Human immunodeficiency virus type 1 integrase | 2 |
Data from ChEMBL 36 via Core Engine