Compound Detail
CHEMBL123478
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CCN(c1nc(F)ccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
Basic Information
| ChEMBL ID | CHEMBL123478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNOMYGHOMCIMHK-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
530.7
MW (Da)
4.42
ALogP
6
HBA
3
HBD
110.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 6.14 | 6.03 | 730.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 27.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 17.1 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 730.0 | nM | 6.14 | In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB | 8809165 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 1050.0 | nM | 5.98 | In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 I... | 8809165 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 1060.0 | nM | 5.97 | In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 I... | 8809165 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8809165 | 10.1021/jm960158n | Human immunodeficiency virus type 1 reverse transcriptase | 3 |
| 8809165 | 10.1021/jm960158n | Human immunodeficiency virus 1 | 3 |
| 8809165 | 10.1021/jm960158n | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine