Compound Detail
CHEMBL5632621
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Cc1cc(C#N)cc(C)c1Oc1ccc(C#N)c(Nc2ccc(CN3CCN(S(=O)(=O)N(C)C)CC3)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL5632621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHRGJMGCTLNVPI-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
545.7
MW (Da)
3.90
ALogP
8
HBA
1
HBD
125.6
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.71
IC50 1 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.71 | 6.71 | 197.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 5.81 | 5.81 | 1550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 197.0 | nM | 6.71 | Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells asse... | 37536208 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 1550.0 | nM | 5.81 | Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of bi... | 37536208 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37536208 | 10.1016/j.ejmech.2023.115686 | Human immunodeficiency virus 2 | 1 |
| 37536208 | 10.1016/j.ejmech.2023.115686 | Human immunodeficiency virus 1 | 1 |
| 37536208 | 10.1016/j.ejmech.2023.115686 | MT4 | 1 |
| 37536208 | 10.1016/j.ejmech.2023.115686 | ADMET | 1 |
| 37536208 | 10.1016/j.ejmech.2023.115686 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine