Compound Detail
CHEMBL272796
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COc1cccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CCC(C)(C)[C@H]2C(=O)NCc2c(C)cccc2C)c1
Basic Information
| ChEMBL ID | CHEMBL272796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKULHFOJGDMADN-LOAGWBBBSA-N |
2
Targets
3
Activities
2
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
621.2
MW (Da)
4.19
ALogP
6
HBA
4
HBD
134.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.44
Ki 1 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 9.12 | 9.12 | 0.8 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.44 | 7.25 | 36.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 22809.73 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 16.67 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 5000.0 | nM | Canis lupus familiaris |
| F | 146.0 | % | Canis lupus familiaris |
| Tmax | 1.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.75 | nM | 9.12 | Inhibition of HIV1 protease | 17981045 |
| Human immunodeficiency virus 1 | EC50 | = | 36.0 | nM | 7.44 | Antiviral activity against HIV1 3B | 17981045 |
| Human immunodeficiency virus 1 | EC50 | = | 87.0 | nM | 7.06 | Antiviral activity against HIV1 3B in presence of 50% human serum | 17981045 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17981045 | 10.1016/j.bmc.2007.10.062 | Canis familiaris | 7 |
| 17981045 | 10.1016/j.bmc.2007.10.062 | Liver microsomes | 2 |
| 17981045 | 10.1016/j.bmc.2007.10.062 | Human immunodeficiency virus 1 | 2 |
| 17981045 | 10.1016/j.bmc.2007.10.062 | Liver | 2 |
| 17981045 | 10.1016/j.bmc.2007.10.062 | Protease | 1 |
Data from ChEMBL 36 via Core Engine