Compound Detail
CHEMBL1090509
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c1ccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)[C@@H]3CCCc4cccnc43)cc2)nc1
Basic Information
| ChEMBL ID | CHEMBL1090509 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPTODVXKEJXEET-GDLZYMKVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
5.72
ALogP
5
HBA
2
HBD
69.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.97 | 5.97 | 1080.0 | 1 |
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 4.54 | 4.54 | 29200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 1080.0 | nM | 5.97 | Antiviral activity against HIV1 NL4.3 infected in human MT4 cells expressing CD4... | 20297846 |
| C-X-C chemokine receptor type 4 | IC50 | = | 29200.0 | nM | 4.54 | Inhibition of anti-CXCR4 12G5 monoclonal antibody to CXCR4 in human SUP-T1 cells... | 20297846 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20297846 | 10.1021/jm100073m | Human immunodeficiency virus 1 | 1 |
| 20297846 | 10.1021/jm100073m | MT4 | 1 |
| 20297846 | 10.1021/jm100073m | C-X-C chemokine receptor type 4 | 1 |
Data from ChEMBL 36 via Core Engine