Compound Detail
CHEMBL336730
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Nc1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL336730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTARGNCRAXTWIW-RNATXAOGSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
680.8
MW (Da)
5.78
ALogP
6
HBA
5
HBD
147.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 10.64 | 10.64 | 0.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 8078.61 | nM | Canis lupus familiaris |
| F | 109.0 | % | Canis lupus familiaris |
| T1/2 | 1.5 | hr | 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 | Ki | = | 0.023 | nM | 10.64 | Affinity against HIV protease | 9406598 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9406598 | 10.1021/jm970288b | Human immunodeficiency virus type 1 protease | 2 |
| 9406598 | 10.1021/jm970288b | Canis familiaris | 2 |
| 9406598 | 10.1021/jm970288b | No relevant target | 1 |
| 9406598 | 10.1021/jm970288b | ADMET | 1 |
Data from ChEMBL 36 via Core Engine