Compound Detail
CHEMBL172018
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CC(=O)C1=C(NNC(=O)c2ccccn2)[C@@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12
Basic Information
| ChEMBL ID | CHEMBL172018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNHBAAWGODPKCE-DEOSSOPVSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
463.4
MW (Da)
1.90
ALogP
9
HBA
4
HBD
154.9
PSA (Ų)
0.30
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.41 | 4.268 | 39000.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 39000.0 | nM | 4.41 | Inhibitory concentration of compound against disintegration (reversal of strand ... | 9083483 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 48500.0 | nM | 4.31 | Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... | 9083483 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 55000.0 | nM | 4.26 | Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... | 9083483 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 60800.0 | nM | 4.22 | Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in... | 9083483 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 73000.0 | nM | 4.14 | Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in... | 9083483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9083483 | 10.1021/jm960759e | Human immunodeficiency virus type 1 integrase | 7 |
Data from ChEMBL 36 via Core Engine