Compound Detail
CHEMBL125896
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
Basic Information
| ChEMBL ID | CHEMBL125896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJVSAUCGCNOXQW-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
596.8
MW (Da)
3.81
ALogP
7
HBA
3
HBD
116.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 6.1 | 5.9133 | 790.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 73.7 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 32.0 | % | 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 | = | 790.0 | nM | 6.1 | In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB | 8809165 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 1250.0 | nM | 5.9 | In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 I... | 8809165 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 1830.0 | nM | 5.74 | 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