Compound Detail
CHEMBL180008
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Basic Information
| ChEMBL ID | CHEMBL180008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTAYUWNJKKALGC-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
309.4
MW (Da)
3.10
ALogP
3
HBA
1
HBD
59.9
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 8.4 | 8.4 | 4.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.4 | 6.4 | 4.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 4.0 | nM | 8.4 | In vitro inhibitory concentration against HIV LAI cell line | 15771439 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of HIV1 reverse transcriptase in human LAI cells | 18410080 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of HIV1 reverse transcriptase | 18410085 |
| Human immunodeficiency virus 1 | IC50 | = | 316.0 | nM | 6.5 | In vitro inhibitory concentration against HIV K103N mutant strain | 15771439 |
| Human immunodeficiency virus 1 | IC50 | = | 1585.0 | nM | 5.8 | In vitro inhibitory concentration against HIV-1 Y181C mutant strain | 15771439 |
| Human immunodeficiency virus 1 | IC50 | = | 12590.0 | nM | 4.9 | In vitro inhibitory concentration against HIV Y188L mutant strain | 15771439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771439 | 10.1021/jm0408621 | Human immunodeficiency virus 1 | 17 |
| 18410080 | 10.1021/jm701218j | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 18410085 | 10.1021/jm7012198 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine