Compound Detail
CHEMBL373537
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Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(-c5cccc(CO)c5O)c4O3)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL373537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONCMROQDJNEQJX-AVINKISOSA-N |
3
Targets
8
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
514.4
MW (Da)
2.90
ALogP
10
HBA
3
HBD
149.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.57
IC50 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.57 | 6.52 | 270.0 | 2 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.4 | 6.17 | 400.0 | 4 |
| Cholinesterase CHEMBL1914 | IC50 | 6.1 | 5.87 | 790.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.1 | hr | - |
| T1/2 | 1.4 | hr | - |
| T1/2 | 1.3 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 270.0 | nM | 6.57 | Antiviral activity against HIV1 in CEM/0 cells | 17328534 |
| Human immunodeficiency virus 1 | EC50 | = | 340.0 | nM | 6.47 | Antiviral activity against HIV1 in CEM/0 cells | 17328534 |
| Human immunodeficiency virus 2 | EC50 | = | 400.0 | nM | 6.4 | Antiviral activity against H1V2 in CEM/0 cells | 17328534 |
| Human immunodeficiency virus 2 | EC50 | = | 500.0 | nM | 6.3 | Antiviral activity against H1V2 in CEM/0 cells | 17328534 |
| Human immunodeficiency virus 2 | EC50 | = | 700.0 | nM | 6.16 | Antiviral activity against H1V2 in TK-deficient CEM cells | 17328534 |
| Cholinesterase | IC50 | = | 790.0 | nM | 6.1 | Inhibition of human serum BChE | 17328534 |
| Human immunodeficiency virus 2 | EC50 | = | 1500.0 | nM | 5.82 | Antiviral activity against H1V2 in TK-deficient CEM cells | 17328534 |
| Cholinesterase | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of human serum BChE | 17328534 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17328534 | 10.1021/jm0611713 | Human immunodeficiency virus 2 | 6 |
| 17328534 | 10.1021/jm0611713 | No relevant target | 3 |
| 17328534 | 10.1021/jm0611713 | Cholinesterase | 3 |
| 17328534 | 10.1021/jm0611713 | Human immunodeficiency virus 1 | 3 |
| 17328534 | 10.1021/jm0611713 | ADMET | 3 |
Data from ChEMBL 36 via Core Engine