Compound Detail
CHEMBL36479
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CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(=O)(=O)C(F)(F)F)ccc3[nH]2)CC1
Basic Information
| ChEMBL ID | CHEMBL36479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUPVAMYNUHQSGU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
510.5
MW (Da)
3.61
ALogP
6
HBA
3
HBD
110.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 5.08 | 5.08 | 8300.0 | 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 | = | 8300.0 | nM | 5.08 | In vitro inhibition of HIV-1 reverse transcriptase | 7684450 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7684450 | 10.1021/jm00062a027 | Human immunodeficiency virus type 1 reverse transcriptase | 2 |
| 7684450 | 10.1021/jm00062a027 | Human immunodeficiency virus 1 | 2 |
| 7684450 | 10.1021/jm00062a027 | MT2 | 1 |
| 7684450 | 10.1021/jm00062a027 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine