Compound Detail
CHEMBL538587
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Basic Information
| ChEMBL ID | CHEMBL538587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYFQISZPWOIARA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL386710 |
| Active Moiety | CHEMBL386710 |
1
Targets
2
Activities
1
Assay Types
22
PK Parameters
11
Publications
0
Known Names
Molecular Properties
376.4
MW (Da)
0.56
ALogP
7
HBA
2
HBD
96.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 7.7 | 7.65 | 20.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3011.12 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 51189.04 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 2258.34 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 10915.31 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 828.06 | ng.hr.mL-1 | Macaca mulatta |
| CL | 9.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.2 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 14.0 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 18.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 5600.0 | nM | Rattus norvegicus |
| Cmax | 35000.0 | nM | Canis lupus familiaris |
| F | 56.0 | % | Rattus norvegicus |
| F | 69.0 | % | Canis lupus familiaris |
| F | 73.0 | % | Macaca mulatta |
| F | 84.0 | % | Rattus norvegicus |
| F | 87.0 | % | Canis lupus familiaris |
| T1/2 | 1.1 | hr | Rattus norvegicus |
| T1/2 | 7.2 | hr | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Macaca mulatta |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.9 | 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 | = | 20.0 | nM | 7.7 | Inhibition of HIV integrase activity by HIV strand transfer assay | 17824681 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 25.0 | nM | 7.6 | Inhibition of HIV integrase activity by HIV strand transfer assay | 17824681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17824681 | 10.1021/jm0704705 | Rattus norvegicus | 9 |
| 17824681 | 10.1021/jm0704705 | Canis familiaris | 9 |
| 17824681 | 10.1021/jm0704705 | Human immunodeficiency virus 1 | 4 |
| 17824681 | 10.1021/jm0704705 | Rhesus monkey | 4 |
| 17824681 | 10.1021/jm0704705 | No relevant target | 2 |
| 17824681 | 10.1021/jm0704705 | Human immunodeficiency virus type 1 integrase | 2 |
| 17824681 | 10.1021/jm0704705 | Plasma | 2 |
| 17824681 | 10.1021/jm0704705 | Cytochrome P450 2D6 | 1 |
| 17824681 | 10.1021/jm0704705 | Cytochrome P450 1A2 | 1 |
| 17824681 | 10.1021/jm0704705 | Cytochrome P450 2C19 | 1 |
| 17824681 | 10.1021/jm0704705 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine