Compound Detail
CHEMBL402290
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Basic Information
| ChEMBL ID | CHEMBL402290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWQBASDUNUNRBX-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
2.48
ALogP
5
HBA
1
HBD
94.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.51
IC50 1 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.51 | 8.51 | 3.1 | 1 |
| Human immunodeficiency virus CHEMBL613758 | EC50 | 8.08 | 8.08 | 8.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.833 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.667 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 13.0 | % | Rattus norvegicus |
| F | 16.0 | % | Canis lupus familiaris |
| T1/2 | 0.9 | hr | Rattus norvegicus |
| T1/2 | 4.5 | 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 | = | 3.1 | nM | 8.51 | Antiviral activity against HIV1 3B in MT2 cells after 5 days | 18207398 |
| Human immunodeficiency virus | EC50 | = | 8.4 | nM | 8.08 | Antiviral activity against HIV in MT2 cells in presence of 35 mg/mL human serum ... | 18207398 |
| Unchecked | IC50 | = | 62.0 | nM | 7.21 | 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