Compound Detail
CHEMBL46032
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Basic Information
| ChEMBL ID | CHEMBL46032 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTMMMHOYGFOJHB-VOTSOKGWSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
327.3
MW (Da)
2.17
ALogP
5
HBA
1
HBD
85.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.52
EC50 1 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.39 | 4.8133 | 4100.0 | 3 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.76 | 4.76 | 17400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using p... | 24124919 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-en... | 24124919 |
| Human immunodeficiency virus 1 | EC50 | = | 17400.0 | nM | 4.76 | Antiviral activity against HIV1 3B infected in human HeLa cells expressing CD4 a... | 24124919 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 22000.0 | nM | 4.66 | Inhibitory activity against HIV-1 integrase. | 15026063 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 41000.0 | nM | 4.39 | Inhibitory activity against HIV-1 integrase. | 15026063 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15026063 | 10.1016/j.bmcl.2004.01.037 | Human immunodeficiency virus type 1 integrase | 2 |
| 15026063 | 10.1016/j.bmcl.2004.01.037 | ADMET | 1 |
| 15026063 | 10.1016/j.bmcl.2004.01.037 | MT4 | 1 |
| 15026063 | 10.1016/j.bmcl.2004.01.037 | Unchecked | 1 |
| 24124919 | 10.1021/jm401040b | Unchecked | 1 |
| 24124919 | 10.1021/jm401040b | HeLa | 1 |
| 24124919 | 10.1021/jm401040b | Human immunodeficiency virus 1 | 1 |
| 24124919 | 10.1021/jm401040b | Human immunodeficiency virus type 1 integrase | 1 |
| 24124919 | 10.1021/jm401040b | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine