Compound Detail
CHEMBL1223544
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CC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)c(Cl)c2)c(O)c(=O)n1C
Basic Information
| ChEMBL ID | CHEMBL1223544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYTDLCMIWTXHQU-FZMZJTMJSA-N |
1
Targets
1
Activities
1
Assay Types
8
PK Parameters
4
Publications
0
Known Names
Molecular Properties
440.8
MW (Da)
1.84
ALogP
6
HBA
2
HBD
104.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1234.32 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 220.41 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 43.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 20.0 | % | Rattus norvegicus |
| F | 34.0 | % | Canis lupus familiaris |
| T1/2 | 0.7 | hr | Rattus norvegicus |
| T1/2 | 7.1 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 24.0 | nM | 7.62 | Inhibition of HIV 1 recombinant integrase | 20674351 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20674351 | 10.1016/j.bmcl.2010.07.042 | Human immunodeficiency virus 1 | 11 |
| 20674351 | 10.1016/j.bmcl.2010.07.042 | Canis familiaris | 4 |
| 20674351 | 10.1016/j.bmcl.2010.07.042 | Rattus norvegicus | 4 |
| 20674351 | 10.1016/j.bmcl.2010.07.042 | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine