Compound Detail
CHEMBL375636
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Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(-c5cccc6c5OC(C)(C)OC6)c4O3)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL375636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCBOYGOTQIYLJA-CATCILLUSA-N |
3
Targets
11
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
554.5
MW (Da)
4.34
ALogP
10
HBA
1
HBD
127.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 9 meas. best 6.46
IC50 2 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.46 | 6.4 | 350.0 | 3 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.4 | 6.1583 | 400.0 | 6 |
| Cholinesterase CHEMBL1914 | IC50 | 5.44 | 5.385 | 3600.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 14.0 | hr | - |
| T1/2 | 21.0 | hr | - |
| T1/2 | 16.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
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