Compound Detail
CHEMBL1159644
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C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1Oc1c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
Basic Information
| ChEMBL ID | CHEMBL1159644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHANFSTVPUHAOJ-PFBXEURZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
464.4
MW (Da)
0.19
ALogP
12
HBA
8
HBD
210.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.99 | 4.695 | 10300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 10300.0 | nM | 4.99 | IC50 was measured as concentration required to inhibit 50% of HIV-integrase inte... | 7699704 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 39600.0 | nM | 4.4 | 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