Compound Detail
CHEMBL206467
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COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2cccnc2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL206467 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPEXKJZILBODNL-NGXTUNLOSA-N |
3
Targets
4
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
679.8
MW (Da)
4.10
ALogP
8
HBA
5
HBD
153.1
PSA (Ų)
0.14
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.75
Ki 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.75 | 6.75 | 180.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 154.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 154.0 | microM/min/mg | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 5.0 | nM | 8.3 | Inhibition of HIV1 protease | 16509598 |
| Protease | Ki | = | 5.0 | nM | 8.3 | Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay | 19961222 |
| Human immunodeficiency virus 1 | EC50 | = | 180.0 | nM | 6.75 | Antiviral activity against HIV1 in MT4 cells | 16509598 |
| Human immunodeficiency virus 1 | EC50 | = | 180.0 | nM | 6.75 | Antiviral activity against HIV1 infected in human MT4 cells assessed as inhibiti... | 19961222 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16509598 | 10.1021/jm051239z | Human immunodeficiency virus type 1 protease | 1 |
| 16509598 | 10.1021/jm051239z | Human immunodeficiency virus 1 | 1 |
| 16509598 | 10.1021/jm051239z | MT4 | 1 |
| 16509598 | 10.1021/jm051239z | Homo sapiens | 1 |
| 16509598 | 10.1021/jm051239z | Caco-2 | 1 |
| 19961222 | 10.1021/jm901165g | Protease | 1 |
| 19961222 | 10.1021/jm901165g | Human immunodeficiency virus 1 | 1 |
| 19961222 | 10.1021/jm901165g | MT4 | 1 |
| 19961222 | 10.1021/jm901165g | Caco-2 | 1 |
| 19961222 | 10.1021/jm901165g | ADMET | 1 |
Data from ChEMBL 36 via Core Engine