Compound Detail
CHEMBL399016
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Basic Information
| ChEMBL ID | CHEMBL399016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSYYYYOMVLMTCF-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
397.4
MW (Da)
2.67
ALogP
5
HBA
1
HBD
65.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.0
EC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | Ki | 8.0 | 7.4025 | 10.0 | 4 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | Ki | = | 10.0 | nM | 8.0 | Inhibition of HIV1 reverse transcriptase V106A mutant | 17910429 |
| Human immunodeficiency virus type 1 reverse transcriptase | Ki | = | 10.0 | nM | 8.0 | Inhibition of HIV1 reverse transcriptase V179D mutant | 17910429 |
| Human immunodeficiency virus 1 | EC50 | = | 12.0 | nM | 7.92 | Antiviral activity against HIV1 NL43 in MT4 cells assessed as inhibition of vira... | 17910429 |
| Human immunodeficiency virus type 1 reverse transcriptase | Ki | = | 50.0 | nM | 7.3 | Inhibition of wild type HIV1 3B reverse transcriptase | 17910429 |
| Human immunodeficiency virus type 1 reverse transcriptase | Ki | = | 490.0 | nM | 6.31 | Inhibition of HIV1 reverse transcriptase Y188L mutant | 17910429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17910429 | 10.1021/jm070811e | Human immunodeficiency virus type 1 reverse transcriptase | 6 |
| 17910429 | 10.1021/jm070811e | Unchecked | 5 |
| 17910429 | 10.1021/jm070811e | Human immunodeficiency virus 1 | 1 |
| 17910429 | 10.1021/jm070811e | MT4 | 1 |
Data from ChEMBL 36 via Core Engine