Compound Detail
CHEMBL541123
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C[C@@H]1O[C@@H](OC2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@H](N)[C@@H]1O.Cl
Basic Information
| ChEMBL ID | CHEMBL541123 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHTUTZGRNYWSRC-IIHRYPPESA-N |
| Parent Compound | CHEMBL1190575 |
| Active Moiety | CHEMBL1190575 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
529.5
MW (Da)
-0.30
ALogP
12
HBA
7
HBD
217.1
PSA (Ų)
0.22
QED
3
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.64 | 5.515 | 2300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing | 10841789 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 4100.0 | nM | 5.39 | Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer | 10841789 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10841789 | 10.1021/jm990322h | Human immunodeficiency virus type 1 integrase | 2 |
Data from ChEMBL 36 via Core Engine