Compound Detail
CHEMBL2031829
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C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN(CCc2cccnc2)Cc2ccc(F)cc2)cc1)c1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL2031829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTUGYXULTQVXHB-AIJWEMPKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
673.8
MW (Da)
5.86
ALogP
5
HBA
5
HBD
136.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 13000.0 | nM | 4.89 | 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 | Human immunodeficiency virus 1 | 2 |
| 22579418 | 10.1016/j.bmcl.2012.04.032 | C-X-C chemokine receptor type 4 | 1 |
| 22579418 | 10.1016/j.bmcl.2012.04.032 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine