Compound Detail
CHEMBL83622
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Basic Information
| ChEMBL ID | CHEMBL83622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHUVLRNBDLFMHQ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
282.3
MW (Da)
3.58
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Kd 1 meas. best 4.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 7.7 | 7.6667 | 20.0 | 3 |
| ADMET CHEMBL612558 | Kd | 4.67 | 4.67 | 21600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.633 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 20.0 | nM | 7.7 | In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-d... | 7678654 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 22.0 | nM | 7.66 | Inhibitory activity against HIV-1 reverse transcriptase (RT) | 1716683 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 23.0 | nM | 7.64 | Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template) | 7683054 |
| ADMET | Kd | = | 21600.0 | nM | 4.67 | Plasma equilibrium dissociation constant was determined | 7683054 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7683054 | 10.1021/jm00060a002 | ADMET | 3 |
| 7683054 | 10.1021/jm00060a002 | Human immunodeficiency virus type 1 reverse transcriptase | 2 |
| 7678654 | 10.1021/jm00054a009 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 1716683 | 10.1021/jm00113a036 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 1716683 | 10.1021/jm00113a036 | H9 | 1 |
| 1716683 | 10.1021/jm00113a036 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine