Compound Detail
CHEMBL2031844
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C[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2)cc1)c1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL2031844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDLWSPXQVKURGN-PBBNMVCDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
632.7
MW (Da)
5.03
ALogP
4
HBA
6
HBD
149.2
PSA (Ų)
0.07
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.13 | 5.13 | 7400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 7400.0 | nM | 5.13 | Antiviral activity against X4-tropic HIV1 NL4.3 infected in human MT4 cells asse... | 22579418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22579418 | 10.1016/j.bmcl.2012.04.032 | C-X-C chemokine receptor type 4 | 1 |
| 22579418 | 10.1016/j.bmcl.2012.04.032 | Human immunodeficiency virus 1 | 1 |
| 22579418 | 10.1016/j.bmcl.2012.04.032 | MT4 | 1 |
| 25082513 | 10.1016/j.bmc.2014.07.004 | C-X-C chemokine receptor type 4 | 1 |
Data from ChEMBL 36 via Core Engine