Compound Detail
CHEMBL302866
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Basic Information
| ChEMBL ID | CHEMBL302866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLDOVNHRYKANBI-SNVBAGLBSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
297.9
MW (Da)
4.40
ALogP
2
HBA
2
HBD
37.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.6
Ki 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| H9 CHEMBL614806 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.16 | 6.125 | 70.0 | 2 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 25.0 | nM | 7.6 | Inhibit the replication of the HIV-1 strain HTLV111B in human peripheral blood m... | 10999473 |
| H9 | IC50 | = | 60.0 | nM | 7.22 | Inhibitory activity against multidrug resistant HIV-1 strain RT-MDR | 10999473 |
| Human immunodeficiency virus 1 | IC50 | = | 70.0 | nM | 7.16 | Inhibitory activity against NNI-resistant HIV-1 strain A17 with Y181C mutation | 10999473 |
| Human immunodeficiency virus type 1 reverse transcriptase | Ki | = | 1200.0 | nM | 5.92 | Binding affinity against HIV reverse transcriptase (Estimated Ki) | 10999473 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 1400.0 | nM | 5.85 | Compound was evaluated for its inhibitory activity against recombinant HIV-1 Rev... | 10999473 |
| Human immunodeficiency virus 1 | IC50 | = | 8200.0 | nM | 5.09 | Inhibitory activity against NNI-resistant HIV-1 strain A17 with Y181C,K103N muta... | 10999473 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10999473 | 10.1016/s0960-894x(00)00398-x | Human immunodeficiency virus type 1 reverse transcriptase | 2 |
| 10999473 | 10.1016/s0960-894x(00)00398-x | Human immunodeficiency virus 1 | 2 |
| 10999473 | 10.1016/s0960-894x(00)00398-x | ADMET | 1 |
| 10999473 | 10.1016/s0960-894x(00)00398-x | H9 | 1 |
Data from ChEMBL 36 via Core Engine