Compound Detail
CHEMBL3350999
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Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)C3=CN(C)C=CC3)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL3350999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUUPZVLCORYPPM-BFHYXJOUSA-N |
2
Targets
3
Activities
2
Assay Types
7
PK Parameters
7
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
1.09
ALogP
8
HBA
1
HBD
142.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
EC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1270.0 | ng.hr.mL-1 | - |
| T1/2 | 4.0 | hr | - |
| T1/2 | 1.833 | hr | - |
| T1/2 | 7.7 | hr | Homo sapiens |
| T1/2 | 1.4 | hr | Mus musculus |
| T1/2 | 0.18 | hr | Mus musculus |
| T1/2 | 3.23 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 50.0 | nM | 7.3 | Evaluated in vitro for the concentration required to produce 50% inhibition of r... | 2329572 |
| ADMET | EC50 | = | 1600.0 | nM | 5.8 | In vitro anti-HIV activity was determined in peripheral blood mononuclear cells. | 2374145 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2374145 | 10.1021/jm00170a023 | Mus musculus | 4 |
| 2374145 | 10.1021/jm00170a023 | ADMET | 4 |
| 2329572 | 10.1021/jm00167a034 | ADMET | 2 |
| 2374145 | 10.1021/jm00170a023 | Homo sapiens | 2 |
| 2329572 | 10.1021/jm00167a034 | No relevant target | 1 |
| 2329572 | 10.1021/jm00167a034 | Human immunodeficiency virus 1 | 1 |
| 2329572 | 10.1021/jm00167a034 | H9 | 1 |
Data from ChEMBL 36 via Core Engine