Compound Detail
CHEMBL317644
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CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ccc[n+]3[O-])CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL317644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSAKOKPUPOVOFH-RMLRFSFXSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
543.5
MW (Da)
4.54
ALogP
5
HBA
0
HBD
72.1
PSA (Ų)
0.23
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.77
Ki 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| C-C chemokine receptor type 5 CHEMBL3676 | Ki | 7.8 | 7.8 | 16.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3.2 | ug hr uM-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-87 MG | IC50 | = | 1.7 | nM | 8.77 | Concentration required to inhibit the entry of HIV-1 reporter virus (ADA) into U... | 12086500 |
| Human immunodeficiency virus 1 | IC50 | = | 1.7 | nM | 8.77 | Antiviral activity against HIV1 | 19112024 |
| C-C chemokine receptor type 5 | Ki | = | 16.0 | nM | 7.8 | Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 ... | 12086500 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12086500 | 10.1021/jm0200815 | C-C chemokine receptor type 5 | 1 |
| 12086500 | 10.1021/jm0200815 | U-87 MG | 1 |
| 12086500 | 10.1021/jm0200815 | Rattus norvegicus | 1 |
| 19112024 | 10.1016/j.bmc.2008.11.075 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine