Compound Detail
CHEMBL505739
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CN[C@@H](Cc1ccc(Oc2cc3cc(c2O)-c2cccc4c(c[nH]c24)C[C@@H](N)C(=O)N[C@H](c2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@H]3C(=O)N[C@@H](C(=O)O)c2cc(Cl)c(O)c(Cl)c2)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL505739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQCSKJQDFDVPQU-DDFLMXQMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
980.6
MW (Da)
6.41
ALogP
11
HBA
11
HBD
285.7
PSA (Ų)
0.07
QED
4
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.42 | 4.885 | 3800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of HIV1 integrase 3' processing/strand transfer coupled activity | 11473415 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 45000.0 | nM | 4.35 | Inhibition of HIV1 integrase strand transfer activity | 11473415 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11473415 | 10.1021/np000632z | Human immunodeficiency virus type 1 integrase | 2 |
| 11473415 | 10.1021/np000632z | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine