Compound Detail
CHEMBL254318
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Cc1cc(C)c(N(C)c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL254318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPTAPVXCQGBAAL-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
5.93
ALogP
4
HBA
1
HBD
56.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.77
IC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.77 | 8.77 | 1.7 | 1 |
| Human immunodeficiency virus CHEMBL613758 | EC50 | 7.94 | 7.94 | 11.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.667 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.667 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 15.0 | % | Rattus norvegicus |
| F | 45.0 | % | Canis lupus familiaris |
| T1/2 | 1.1 | hr | Rattus norvegicus |
| T1/2 | 4.9 | 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 | = | 1.7 | nM | 8.77 | Antiviral activity against HIV1 3B in MT2 cells after 5 days | 18207398 |
| Human immunodeficiency virus | EC50 | = | 11.4 | nM | 7.94 | Antiviral activity against HIV in MT2 cells in presence of 35 mg/mL human serum ... | 18207398 |
| Unchecked | IC50 | = | 28.0 | nM | 7.55 | Inhibition of HIV integrase strand transfer activity | 18207398 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18207398 | 10.1016/j.bmcl.2008.01.018 | Rattus norvegicus | 3 |
| 18207398 | 10.1016/j.bmcl.2008.01.018 | Canis familiaris | 3 |
| 18207398 | 10.1016/j.bmcl.2008.01.018 | Unchecked | 1 |
| 18207398 | 10.1016/j.bmcl.2008.01.018 | Human immunodeficiency virus 1 | 1 |
| 18207398 | 10.1016/j.bmcl.2008.01.018 | Human immunodeficiency virus | 1 |
| 18207398 | 10.1016/j.bmcl.2008.01.018 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine