Compound Detail
CHEMBL469365
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CN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1cc(Cl)c(F)cc1F)C2)S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL469365 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOOXOJVRDAFYDD-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
467.9
MW (Da)
3.42
ALogP
5
HBA
1
HBD
90.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.22
IC50 1 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.22 | 7.995 | 6.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.833 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.3333 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 9.0 | % | Rattus norvegicus |
| F | 79.0 | % | Canis lupus familiaris |
| T1/2 | 1.38 | hr | Rattus norvegicus |
| T1/2 | 16.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 6.0 | nM | 8.22 | Antiviral activity against HIV1 3B infected in human MT2 cells after 5 days by c... | 19285389 |
| Human immunodeficiency virus 1 | EC50 | = | 17.0 | nM | 7.77 | Antiviral activity against HIV1 3B infected in human MT2 cells after 5 days by c... | 19285389 |
| Unchecked | IC50 | = | 39.0 | nM | 7.41 | Inhibition of HIV integrase strand transfer activity | 19285389 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19285389 | 10.1016/j.bmcl.2009.02.092 | Human immunodeficiency virus 1 | 3 |
| 19285389 | 10.1016/j.bmcl.2009.02.092 | Rattus norvegicus | 3 |
| 19285389 | 10.1016/j.bmcl.2009.02.092 | Canis familiaris | 3 |
| 19285389 | 10.1016/j.bmcl.2009.02.092 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine