Compound Detail
CHEMBL374450
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(CCC(=O)OCOC(=O)C(C)(C)C)ccc4O3)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL374450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDGPZGMBPDPHQO-HSIIAARLSA-N |
2
Targets
6
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names
Molecular Properties
578.5
MW (Da)
3.06
ALogP
12
HBA
1
HBD
161.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.7 | 6.67 | 200.0 | 2 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.48 | 5.88 | 330.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 5.6 | hr | - |
| T1/2 | 0.38 | hr | Homo sapiens |
| T1/2 | 4.3 | hr | - |
| T1/2 | 0.25 | hr | Homo sapiens |
| t1/2 | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 200.0 | nM | 6.7 | Antiviral activity against HIV1 in human CEM cells | 18826203 |
| Human immunodeficiency virus 1 | EC50 | = | 230.0 | nM | 6.64 | Antiviral activity against HIV1 in CEM/0 cells | 17335187 |
| Human immunodeficiency virus 2 | EC50 | = | 330.0 | nM | 6.48 | Antiviral activity against HIV2 ROD in CEM/0 cells | 17335187 |
| Human immunodeficiency virus 2 | EC50 | = | 530.0 | nM | 6.28 | Antiviral activity against HIV2 ROD in human CEM cells | 18826203 |
| Human immunodeficiency virus 2 | EC50 | = | 700.0 | nM | 6.16 | Antiviral activity against HIV2 ROD in CEM/TK- cells | 17335187 |
| Human immunodeficiency virus 2 | EC50 | = | 25000.0 | nM | 4.6 | Antiviral activity against HIV2 ROD in thymidine kinase deficient human CEM cell... | 18826203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17335187 | 10.1021/jm0613267 | Human immunodeficiency virus 2 | 2 |
| 18826203 | 10.1021/jm800815b | CCRF-CEM | 2 |
| 18826203 | 10.1021/jm800815b | Human immunodeficiency virus 2 | 2 |
| 17335187 | 10.1021/jm0613267 | No relevant target | 1 |
| 17335187 | 10.1021/jm0613267 | ADMET | 1 |
| 17335187 | 10.1021/jm0613267 | Serum | 1 |
| 17335187 | 10.1021/jm0613267 | Human immunodeficiency virus 1 | 1 |
| 17335187 | 10.1021/jm0613267 | CCRF-CEM | 1 |
| 18826203 | 10.1021/jm800815b | No relevant target | 1 |
| 18826203 | 10.1021/jm800815b | Human immunodeficiency virus 1 | 1 |
| 18826203 | 10.1021/jm800815b | Serum | 1 |
Data from ChEMBL 36 via Core Engine