Compound Detail
CHEMBL5613406
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CCOC(=O)c1cnc(NC2CCN(Cc3ccc(CO)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
Basic Information
| ChEMBL ID | CHEMBL5613406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRXPUNGLIHIMGZ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
591.7
MW (Da)
6.17
ALogP
9
HBA
2
HBD
120.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.4
IC50 1 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 6.29 | 6.29 | 514.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 40.0 | nM | 7.4 | Antiviral activity against wild-type HIV-1 IIIB infected in human MT4 cells asse... | 38996652 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 514.0 | nM | 6.29 | Inhibition of recombinant wild-type HIV-1 reverse transcriptase incubated for 40... | 38996652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38996652 | 10.1016/j.ejmech.2024.116668 | Human immunodeficiency virus 1 | 1 |
| 38996652 | 10.1016/j.ejmech.2024.116668 | MT4 | 1 |
| 38996652 | 10.1016/j.ejmech.2024.116668 | ADMET | 1 |
| 38996652 | 10.1016/j.ejmech.2024.116668 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine