Compound Detail
CHEMBL161587
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CO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL161587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOVJVIUBJPWGOX-BGABXYSRSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
528.5
MW (Da)
4.61
ALogP
6
HBA
0
HBD
70.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.74
Ki 1 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | Ki | 8.33 | 8.33 | 4.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4100.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 1.83 | nM | 8.74 | Inhibition of HIV-1 (ADA) entry into U-87 (human glioblastoma) cells. | 12639564 |
| C-C chemokine receptor type 5 | Ki | = | 4.7 | nM | 8.33 | Inhibition of [125I]RANTES binding to CCR5 receptor. | 12639564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12639564 | 10.1016/s0960-894x(02)01063-6 | C-C chemokine receptor type 5 | 1 |
| 12639564 | 10.1016/s0960-894x(02)01063-6 | Human immunodeficiency virus 1 | 1 |
| 12639564 | 10.1016/s0960-894x(02)01063-6 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine