Compound Detail
CHEMBL386710
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Basic Information
| ChEMBL ID | CHEMBL386710 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMPZNODECHHWIW-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
22
PK Parameters
20
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 6 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 | 7.392 | 20.0 | 5 |
| Unchecked CHEMBL612545 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2.3 | uM.hr.Kg/mg | Rattus norvegicus |
| AUC | 13.6 | uM.hr.Kg/mg | Canis lupus familiaris |
| AUC | 2.4 | uM.hr.Kg/mg | Macaca mulatta |
| AUC | 1618.48 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4140.29 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 639.86 | ng.hr.mL-1 | Macaca mulatta |
| AUC | 8280.58 | ng.hr.mL-1 | Canis lupus familiaris |
| 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 | 22.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 56.0 | % | Rattus norvegicus |
| F | 69.0 | % | Canis lupus familiaris |
| F | 73.0 | % | Macaca mulatta |
| F | 92.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| T1/2 | 1.1 | hr | Rattus norvegicus |
| T1/2 | 7.3 | hr | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Macaca mulatta |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| T1/2 | 10.0 | 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 by strand transfer assay | 17154493 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 25.0 | nM | 7.6 | Inhibition of HIV integrase by strand transfer assay | 17154493 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 60.0 | nM | 7.22 | Inhibition of HIV integrase by strand transfer assay | 17154493 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 60.0 | nM | 7.22 | Inhibition of HIV integrase activity by HIV strand transfer assay | 17824681 |
| Unchecked | IC50 | = | 60.0 | nM | 7.22 | Inhibition of recombinant HIV1 integrase strand transfer activity | 18217703 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 60.0 | nM | 7.22 | Inhibition of HIV1 recombinant integrase strand transfer activity | 18763751 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17154493 | 10.1021/jm060854f | Human immunodeficiency virus | 6 |
| 17824681 | 10.1021/jm0704705 | Canis familiaris | 6 |
| 17154493 | 10.1021/jm060854f | Canis familiaris | 4 |
| 17154493 | 10.1021/jm060854f | Rhesus monkey | 4 |
| 17154493 | 10.1021/jm060854f | Rattus norvegicus | 4 |
| 17824681 | 10.1021/jm0704705 | Rattus norvegicus | 4 |
| 17154493 | 10.1021/jm060854f | Human immunodeficiency virus type 1 integrase | 3 |
| 18763751 | 10.1021/jm800245z | Human immunodeficiency virus 1 | 2 |
| 18217703 | 10.1021/jm701164t | Human immunodeficiency virus 1 | 2 |
| 17824681 | 10.1021/jm0704705 | Plasma | 2 |
| 17824681 | 10.1021/jm0704705 | Human immunodeficiency virus 1 | 2 |
| 17824681 | 10.1021/jm0704705 | Human immunodeficiency virus type 1 integrase | 1 |
| 17154493 | 10.1021/jm060854f | DNA polymerase subunit gamma-1 | 1 |
| 17154493 | 10.1021/jm060854f | DNA polymerase beta | 1 |
| 17154493 | 10.1021/jm060854f | DNA polymerase alpha catalytic subunit | 1 |
| 17824681 | 10.1021/jm0704705 | No relevant target | 1 |
| 17154493 | 10.1021/jm060854f | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 17824681 | 10.1021/jm0704705 | Rhesus monkey | 1 |
| 18217703 | 10.1021/jm701164t | Unchecked | 1 |
| 17154493 | 10.1021/jm060854f | RNA-directed RNA polymerase | 1 |
Data from ChEMBL 36 via Core Engine