Compound Detail
CHEMBL293808
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O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC(C2c3ccccc3C[C@H]2O)=C1O)O[C@H]1CCOC1
Basic Information
| ChEMBL ID | CHEMBL293808 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJVZZFORYMMJSP-NITSMIEMSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
582.7
MW (Da)
4.44
ALogP
7
HBA
4
HBD
120.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.7 | 8.0967 | 2.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 33.0 | - | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 2.0 | nM | 8.7 | Inhibitory activity against HIV-1 protease was determined | 12723947 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 2.0 | nM | 8.7 | Inhibition of HIV-1 protease | 9258349 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 129.0 | nM | 6.89 | Inhibitory activity against HIV-1 protease mutant was determined | 12723947 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12723947 | 10.1021/jm0204587 | Human immunodeficiency virus type 1 protease | 2 |
| 12723947 | 10.1021/jm0204587 | ADMET | 2 |
| 9258349 | 10.1021/jm970195u | Human immunodeficiency virus type 1 protease | 2 |
| 12723947 | 10.1021/jm0204587 | Human immunodeficiency virus 1 | 1 |
| 12723947 | 10.1021/jm0204587 | NON-PROTEIN TARGET | 1 |
| 12723947 | 10.1021/jm0204587 | Canis familiaris | 1 |
| 9258349 | 10.1021/jm970195u | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine