Compound Detail
CHEMBL93822
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Basic Information
| ChEMBL ID | CHEMBL93822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMUWBIHBABUYBI-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
340.3
MW (Da)
4.02
ALogP
2
HBA
2
HBD
37.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Ki 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 9.0 | 7.4167 | 1.0 | 3 |
| Human immunodeficiency virus 1 CHEMBL378 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 1.0 | nM | 9.0 | Anti-HIV activity by its ability to inhibit the replication of HIV-1 strain RT-M... | 10509923 |
| ADMET | IC50 | = | 3.0 | nM | 8.52 | Anti-HIV activity by its ability to inhibit the replication of HIV-1 strain HTLV... | 10509923 |
| Human immunodeficiency virus 1 | Ki | = | 160.0 | nM | 6.8 | Ability to inhibit the replication of the NNI-sensitive/AZT-sensitive HIV-1 stra... | 10509923 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 400.0 | nM | 6.4 | Inhibitory activity against recombinant HIV-1 reverse transcriptase (rRT) | 10509923 |
| ADMET | IC50 | = | 18700.0 | nM | 4.73 | Anti-HIV activity by its ability to inhibit the replication of HIV-1 strain A17 ... | 10509923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10509923 | 10.1016/s0960-894x(99)00460-6 | ADMET | 4 |
| 10509923 | 10.1016/s0960-894x(99)00460-6 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 10509923 | 10.1016/s0960-894x(99)00460-6 | NON-PROTEIN TARGET | 1 |
| 10509923 | 10.1016/s0960-894x(99)00460-6 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine