Compound Detail
CHEMBL112760
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CO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL112760 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCJCJIKWNXQAAJ-BXVZCJGGSA-N |
4
Targets
6
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
5.82
ALogP
4
HBA
0
HBD
45.1
PSA (Ų)
0.36
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.7
IC50 2 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | Ki | 8.7 | 7.9667 | 2.0 | 3 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| C-C chemokine receptor type 5 CHEMBL3676 | Ki | 7.6 | 7.6 | 25.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1.2 | ug hr uM-1 | Rattus norvegicus |
| AUC | 1200000.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | Ki | = | 2.0 | nM | 8.7 | Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5) | 14521412 |
| U-87 MG | IC50 | = | 2.8 | nM | 8.55 | Concentration required to inhibit the entry of HIV-1 reporter virus (ADA) into U... | 12086500 |
| Human immunodeficiency virus 1 | IC50 | = | 2.8 | nM | 8.55 | Concentration required to inhibit the entry of HIV-1 reporter virus [ADA] into U... | 11585437 |
| C-C chemokine receptor type 5 | Ki | = | 25.0 | nM | 7.6 | Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 ... | 12086500 |
| C-C chemokine receptor type 5 | Ki | = | 25.0 | nM | 7.6 | Inhibition of RANTES binding to C-C chemokine receptor type 5 | 11585437 |
| C-C chemokine receptor type 5 | Ki | = | 25.0 | nM | 7.6 | Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5) | 14521412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14521412 | 10.1021/jm030265z | C-C chemokine receptor type 5 | 2 |
| 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 |
| 11585437 | 10.1021/jm015526o | C-C chemokine receptor type 5 | 1 |
| 11585437 | 10.1021/jm015526o | Human immunodeficiency virus 1 | 1 |
| 11585437 | 10.1021/jm015526o | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine