Compound Detail
CHEMBL4573907
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COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](N)Cc1ccccc1)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL4573907 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVEGMNKHZVDHDG-BMYMHALSSA-N |
5
Targets
7
Activities
2
Assay Types
29
PK Parameters
6
Publications
0
Known Names
Molecular Properties
852.0
MW (Da)
5.33
ALogP
11
HBA
5
HBD
203.3
PSA (Ų)
0.05
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.4
EC50 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.05 | 9.05 | 0.9 | 1 |
| Protease CHEMBL2366517 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| UDP-glucuronosyltransferase 1A1 CHEMBL1287617 | IC50 | 5.6 | 5.575 | 2500.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.92 | 4.92 | 11900.0 | 1 |
| UDP-glucuronosyltransferase 1A1 CHEMBL4523339 | IC50 | 4.9 | 4.805 | 12600.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 488.22 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 584.51 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 777.92 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 579.39 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 16759.82 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4608.74 | ng.hr.mL-1 | Rattus norvegicus |
| AUClast | 149.0 | % | Rattus norvegicus |
| AUClast | 238.0 | % | Rattus norvegicus |
| AUClast | 5122.0 | % | Rattus norvegicus |
| Cmax | 456.0 | nM | Rattus norvegicus |
| Cmax | 474.0 | nM | Rattus norvegicus |
| Cmax | 550.0 | nM | Rattus norvegicus |
| Cmax | 874.0 | nM | Rattus norvegicus |
| Cmax | 4720.0 | nM | Rattus norvegicus |
| Cmax | 2314.0 | nM | Rattus norvegicus |
| T1/2 | 500.0 | hr | - |
| T1/2 | 500.0 | hr | - |
| T1/2 | 500.0 | hr | - |
| T1/2 | 0.7 | hr | Rattus norvegicus |
| T1/2 | 1.283 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Tmax | 0.2 | hr | Rattus norvegicus |
| Tmax | 0.8 | hr | Rattus norvegicus |
| Tmax | 0.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.9 | nM | 9.05 | Antiviral activity against HIV1 NL4-3 infected in human MT2 cells assessed as re... | 30938524 |
| Protease | IC50 | = | 4.0 | nM | 8.4 | Inhibition of HIV1 protease activity | 30938524 |
| UDP-glucuronosyltransferase 1A1 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of UGT1A1 in human liver microsomes using beta-estradiol as substrate... | 30938524 |
| UDP-glucuronosyltransferase 1A1 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of recombinant human UGT1A1 using bilirubin as substrate preincubated... | 30938524 |
| Unchecked | IC50 | = | 11900.0 | nM | 4.92 | Inhibition of recombinant cynomolgus monkey UGT1A1 using bilirubin as substrate ... | 30938524 |
| UDP-glucuronosyltransferase 1A1 | IC50 | = | 12600.0 | nM | 4.9 | Inhibition of recombinant rat UGT1A1 using beta-estradiol as substrate preincuba... | 30938524 |
| UDP-glucuronosyltransferase 1A1 | IC50 | = | 19500.0 | nM | 4.71 | Inhibition of UGT1A1 in rat liver microsomes using beta-estradiol as substrate p... | 30938524 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30938524 | 10.1021/acs.jmedchem.9b00002 | ADMET | 45 |
| 30938524 | 10.1021/acs.jmedchem.9b00002 | No relevant target | 17 |
| 30938524 | 10.1021/acs.jmedchem.9b00002 | UDP-glucuronosyltransferase 1A1 | 8 |
| 30938524 | 10.1021/acs.jmedchem.9b00002 | Unchecked | 5 |
| 30938524 | 10.1021/acs.jmedchem.9b00002 | Protease | 1 |
| 30938524 | 10.1021/acs.jmedchem.9b00002 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine