Compound Detail
CHEMBL104698
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C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL104698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSXFAOWWSOLDFZ-QQKHLPPFSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
647.8
MW (Da)
6.27
ALogP
5
HBA
2
HBD
98.0
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 84.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 5.0 | nM | 8.3 | Binding affinity against C-C chemokine receptor type 5 stably expressed in Chine... | 11720851 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11720852 | 10.1016/s0960-894x(01)00655-2 | Rattus norvegicus | 2 |
| 11720851 | 10.1016/s0960-894x(01)00654-0 | C-C chemokine receptor type 5 | 1 |
| 11720851 | 10.1016/s0960-894x(01)00654-0 | Human immunodeficiency virus 1 | 1 |
| 11720851 | 10.1016/s0960-894x(01)00654-0 | C-C chemokine receptor type 1 | 1 |
| 11720851 | 10.1016/s0960-894x(01)00654-0 | C-C chemokine receptor type 2 | 1 |
| 11720851 | 10.1016/s0960-894x(01)00654-0 | C-C chemokine receptor type 3 | 1 |
| 11720851 | 10.1016/s0960-894x(01)00654-0 | C-C chemokine receptor type 4 | 1 |
| 11720851 | 10.1016/s0960-894x(01)00654-0 | C-X-C chemokine receptor type 4 | 1 |
Data from ChEMBL 36 via Core Engine