Compound Detail
CHEMBL3527358
PPI-2458 Phase I
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Phase I
CO[C@@H]1[C@H](OC(=O)N[C@@H](C(N)=O)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
Basic Information
| ChEMBL ID | CHEMBL3527358 |
| Name | PPI-2458 |
| Phase | Phase I |
| Structure Type | MOL |
| InChI Key | QBDVVYNLLXGUGN-XGTBZJOHSA-N |
2
Targets
4
Activities
2
Assay Types
5
PK Parameters
7
Publications
1
Known Names
1
Indications
Molecular Properties
424.5
MW (Da)
2.30
ALogP
6
HBA
2
HBD
115.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Lymphoma, Non-Hodgkin
Activity Summary
Ki 3 meas. best 4.24
EC50 1 meas. best 10.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Methionine aminopeptidase 2 CHEMBL3922 | EC50 | 10.02 | 10.02 | 0.1 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | Ki | 4.24 | 4.24 | 58000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 44.1 | ng.hr.mL-1 | Homo sapiens |
| AUC | 43.9 | ng.hr.mL-1 | Homo sapiens |
| Cmax | 129.55 | nM | Homo sapiens |
| T1/2 | 1.6 | hr | Homo sapiens |
| Tmax | 0.6 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Methionine aminopeptidase 2 | EC50 | = | 0.095 | nM | 10.02 | Inhibition of MetAP2 activity in HUVEC assessed as inhibition of cell proliferat... | 23355637 |
| Cytochrome P450 3A4 | Ki | = | 58000.0 | nM | 4.24 | Inhibition of CYP3A4 activity in human liver microsomes using midazolam as a sub... | 23355637 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23355637 | 10.1124/dmd.112.048355 | ADMET | 28 |
| 23355637 | 10.1124/dmd.112.048355 | Rattus norvegicus | 15 |
| 23355637 | 10.1124/dmd.112.048355 | Liver microsome | 12 |
| 23355637 | 10.1124/dmd.112.048355 | Homo sapiens | 7 |
| 23355637 | 10.1124/dmd.112.048355 | Liver | 5 |
| 23355637 | 10.1124/dmd.112.048355 | Cytochrome P450 3A4 | 4 |
| 23355637 | 10.1124/dmd.112.048355 | Methionine aminopeptidase 2 | 3 |
Data from ChEMBL 36 via Core Engine