Compound Detail
CHEMBL4531818
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c1ccc(CN(Cc2ccc(-c3ccc(CN4CCCNCCNCCCNCC4)cc3)nc2)Cc2ccccn2)nc1
Basic Information
| ChEMBL ID | CHEMBL4531818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYOYJOSEBYWGCL-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
578.8
MW (Da)
4.11
ALogP
8
HBA
3
HBD
81.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.89 | 6.56 | 130.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 130.0 | nM | 6.89 | Antiviral activity against X4 tropic HIV-1 NL4-3 infected in human MT4 cells ass... | 30772128 |
| Human immunodeficiency virus 1 | EC50 | = | 590.0 | nM | 6.23 | Antiviral activity against X4 tropic HIV-1 NL4-3 infected in human MT4 cells ass... | 30772128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30772128 | 10.1016/j.bmc.2019.02.013 | C-X-C chemokine receptor type 4 | 4 |
| 30772128 | 10.1016/j.bmc.2019.02.013 | Human immunodeficiency virus 1 | 4 |
| 30772128 | 10.1016/j.bmc.2019.02.013 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine