Compound Detail
CHEMBL373463
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Cc1cc2c(c(-c3cc(C)cc4c3OP(=O)(OC[C@@H]3C=C[C@H](n5cc(C)c(=O)[nH]c5=O)O3)OC4)c1)OP(=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2
Basic Information
| ChEMBL ID | CHEMBL373463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCENIOIBBAMNNL-QQYNWQQXSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
810.6
MW (Da)
4.66
ALogP
16
HBA
2
HBD
217.7
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.43 | 6.43 | 370.0 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.39 | 6.095 | 410.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 12.0 | hr | - |
| T1/2 | 12.0 | hr | - |
| t1/2 | - | - | - |
| t1/2 | - | - | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 370.0 | nM | 6.43 | Antiviral activity against HIV1 in CEM/0 cells | 17328534 |
| Human immunodeficiency virus 2 | EC50 | = | 410.0 | nM | 6.39 | Antiviral activity against H1V2 in CEM/0 cells | 17328534 |
| Human immunodeficiency virus 2 | EC50 | = | 1600.0 | nM | 5.8 | Antiviral activity against H1V2 in TK-deficient CEM cells | 17328534 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19438207 | 10.1021/jm900164g | No relevant target | 3 |
| 17328534 | 10.1021/jm0611713 | Human immunodeficiency virus 2 | 2 |
| 17328534 | 10.1021/jm0611713 | No relevant target | 1 |
| 17328534 | 10.1021/jm0611713 | Cholinesterase | 1 |
| 17328534 | 10.1021/jm0611713 | Human immunodeficiency virus 1 | 1 |
| 17328534 | 10.1021/jm0611713 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine