Compound Detail
CHEMBL1830933
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[N-]=[N+]=N[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL1830933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSSWGIDWWUCZJK-VQVTYTSYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
516.2
MW (Da)
0.72
ALogP
13
HBA
5
HBD
287.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | Kd | 4.82 | 4.665 | 15000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | Kd | = | 15000.0 | nM | 4.82 | Binding affinity to HIV1 reverse transcriptase assessed as L-3'-azido-NTP incorp... | 21700368 |
| Human immunodeficiency virus type 1 reverse transcriptase | Kd | = | 31000.0 | nM | 4.51 | Binding affinity to HIV1 reverse transcriptase M184V mutant assessed as L-3'-azi... | 21700368 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21700368 | 10.1016/j.ejmech.2011.05.051 | Human immunodeficiency virus type 1 reverse transcriptase | 6 |
Data from ChEMBL 36 via Core Engine