Compound Detail
CHEMBL374483
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cc([N+](=O)[O-])ccc4O3)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL374483 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRMWBQBYWCFQTM-JSAANWGUSA-N |
3
Targets
6
Activities
1
Assay Types
9
PK Parameters
11
Publications
0
Known Names
Molecular Properties
437.3
MW (Da)
1.94
ALogP
10
HBA
1
HBD
152.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.54 | 6.54 | 290.0 | 1 |
| CCRF-CEM CHEMBL382 | EC50 | 6.54 | 5.78 | 290.0 | 3 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.4 | 5.4 | 400.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.1 | hr | - |
| T1/2 | 0.15 | hr | - |
| T1/2 | 0.06 | hr | - |
| T1/2 | - | hr | - |
| T1/2 | 0.12 | hr | - |
| T1/2 | 4.1 | hr | - |
| T1/2 | 0.15 | hr | - |
| T1/2 | 0.06 | hr | - |
| T1/2 | 0.15 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | EC50 | = | 290.0 | nM | 6.54 | Antiviral activity was measured on HIV-1 in wild-type CEM/O cells | 9554875 |
| Human immunodeficiency virus 1 | EC50 | = | 290.0 | nM | 6.54 | Antiviral activity against HIV1 in CEM/0 cells | 17335187 |
| CCRF-CEM | EC50 | = | 400.0 | nM | 6.4 | Antiviral activity was measured on HIV-2 in wild-type CEM/O cells | 9554875 |
| Human immunodeficiency virus 2 | EC50 | = | 400.0 | nM | 6.4 | Antiviral activity against HIV2 ROD in CEM/0 cells | 17335187 |
| CCRF-CEM | EC50 | = | 40000.0 | nM | 4.4 | Antiviral activity was measured on HIV-2 in mutant thymidine kinase-deficient CE... | 9554875 |
| Human immunodeficiency virus 2 | EC50 | = | 40000.0 | nM | 4.4 | Antiviral activity against HIV2 ROD in CEM/TK- cells | 17335187 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9554875 | 10.1021/jm970664s | ADMET | 6 |
| 9554875 | 10.1021/jm970664s | CCRF-CEM | 4 |
| - | 10.1016/S0960-894X(96)00597-5 | ADMET | 3 |
| - | 10.1016/S0960-894X(96)00597-5 | CCRF-CEM | 3 |
| 17335187 | 10.1021/jm0613267 | Human immunodeficiency virus 2 | 2 |
| - | 10.1016/S0960-894X(96)00597-5 | No relevant target | 1 |
| 17335187 | 10.1021/jm0613267 | No relevant target | 1 |
| 17335187 | 10.1021/jm0613267 | CCRF-CEM | 1 |
| 17335187 | 10.1021/jm0613267 | ADMET | 1 |
| 17335187 | 10.1021/jm0613267 | Serum | 1 |
| 17335187 | 10.1021/jm0613267 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine