Compound Detail
CHEMBL319593
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OC1(CCCc2ccc(-c3nnn[nH]3)cc2)CCN(C[C@H]2CN(CC3CCCCC3)C[C@@H]2c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL319593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYTRYQKUDUGKTA-IOWSJCHKSA-N |
1
Targets
4
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
542.8
MW (Da)
5.31
ALogP
6
HBA
2
HBD
81.2
PSA (Ų)
0.36
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 9.7 | 9.7 | 0.2 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 61.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 61.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 0.3 | hr | Rattus norvegicus |
| T1/2 | 0.3333 | hr | 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 | = | 0.2 | nM | 9.7 | In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha... | 12270193 |
| C-C chemokine receptor type 5 | IC50 | = | 0.2 | nM | 9.7 | Displacement of [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5... | 12270192 |
| C-C chemokine receptor type 5 | IC50 | = | 0.2 | nM | 9.7 | Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells | 18538451 |
| C-C chemokine receptor type 5 | IC50 | = | 0.2 | nM | 9.7 | Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells | 18538451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12270193 | 10.1016/s0960-894x(02)00606-6 | Rattus norvegicus | 3 |
| 12270192 | 10.1016/s0960-894x(02)00605-4 | Rattus norvegicus | 2 |
| 18538451 | 10.1016/j.ejmech.2008.01.040 | C-C chemokine receptor type 5 | 2 |
| 12270193 | 10.1016/s0960-894x(02)00606-6 | C-C chemokine receptor type 5 | 1 |
| 12270193 | 10.1016/s0960-894x(02)00606-6 | Human immunodeficiency virus 1 | 1 |
| 12270193 | 10.1016/s0960-894x(02)00606-6 | Voltage-gated L-type calcium channel | 1 |
| 12270192 | 10.1016/s0960-894x(02)00605-4 | C-C chemokine receptor type 5 | 1 |
| 12270192 | 10.1016/s0960-894x(02)00605-4 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine