Compound Detail
CHEMBL168640
PPL-100 Phase I
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Phase I
COC(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL168640 |
| Name | PPL-100 |
| Phase | Phase I |
| Structure Type | MOL |
| InChI Key | QAHLFXYLXBBCPS-IZEXYCQBSA-N |
3
Targets
8
Activities
3
Assay Types
1
PK Parameters
10
Publications
7
Known Names
1
Indications
Molecular Properties
624.8
MW (Da)
4.12
ALogP
7
HBA
4
HBD
151.1
PSA (Ų)
0.14
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
HIV Infections
Activity Summary
EC50 5 meas. best 8.28
IC50 2 meas. best 9.3
Ki 1 meas. best 10.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 10.44 | 10.44 | 0.0 | 1 |
| Protease CHEMBL2366517 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.28 | 7.804 | 5.3 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 675.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.036 | nM | 10.44 | Inhibition of HIV1 protease | 17638694 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.5 | nM | 9.3 | Inhibition of HIV aspartyl protease | 16644213 |
| Protease | IC50 | = | 0.5 | nM | 9.3 | Inhibition of HIV1 protease | 20547452 |
| Human immunodeficiency virus 1 | EC50 | = | 5.3 | nM | 8.28 | Antiviral activity against wild type HIV1 NL4-3 in HEK293 cells after 48 hrs by ... | 17638694 |
| Human immunodeficiency virus 1 | EC50 | = | 16.0 | nM | 7.8 | Antiviral activity against HIV1 NL4-3 in MT4 cells | 16644213 |
| Human immunodeficiency virus 1 | EC50 | = | 16.0 | nM | 7.8 | Antiviral activity against wild type HIV1 NL4-3 infected in MT4 cells after 6 da... | 17638694 |
| Human immunodeficiency virus 1 | EC50 | = | 19.0 | nM | 7.72 | Antiviral activity against HIV1 Saquinavir resistant strain SaqR | 16644213 |
| Human immunodeficiency virus 1 | EC50 | = | 38.0 | nM | 7.42 | Antiviral activity against HIV1 multi PI resistant strain 4596 | 16644213 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17638694 | 10.1128/aac.00149-07 | Human immunodeficiency virus 1 | 55 |
| 16644213 | 10.1016/j.bmcl.2006.04.011 | Human immunodeficiency virus 1 | 3 |
| 17638694 | 10.1128/aac.00149-07 | Protease | 2 |
| 17638694 | 10.1128/aac.00149-07 | Unchecked | 2 |
| 16644213 | 10.1016/j.bmcl.2006.04.011 | Human immunodeficiency virus type 1 protease | 1 |
| 17900913 | 10.1016/j.bmc.2007.09.010 | Protease | 1 |
| 17638694 | 10.1128/aac.00149-07 | MT4 | 1 |
| 17638694 | 10.1128/aac.00149-07 | Cathepsin D | 1 |
| 20547452 | 10.1016/j.bmcl.2010.05.082 | Protease | 1 |
| 28865281 | 10.1016/j.ejmech.2017.07.044 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine