Compound Detail
CHEMBL328297
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C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)c3ccccc3Cl)C[C@@H]2c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL328297 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMSHDJLBXUWAQR-JTSJOTPCSA-N |
1
Targets
3
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
617.1
MW (Da)
6.39
ALogP
6
HBA
0
HBD
96.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 9.1 | 9.1 | 0.8 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 41.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | - | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 39.0 | % | Rattus norvegicus |
| F | - | % | Canis lupus familiaris |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| T1/2 | - | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 0.8 | nM | 9.1 | Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [1... | 11591514 |
| C-C chemokine receptor type 5 | IC50 | = | 0.8 | nM | 9.1 | Displacement of [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5... | 12270192 |
| C-C chemokine receptor type 5 | IC50 | = | 0.8 | nM | 9.1 | Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed ... | 12565944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11591514 | 10.1016/s0960-894x(01)00545-5 | Rattus norvegicus | 4 |
| 11591514 | 10.1016/s0960-894x(01)00545-5 | Canis familiaris | 4 |
| 12270192 | 10.1016/s0960-894x(02)00605-4 | C-C chemokine receptor type 5 | 2 |
| 12565944 | 10.1016/s0960-894x(02)00988-5 | C-C chemokine receptor type 5 | 2 |
| 11591514 | 10.1016/s0960-894x(01)00545-5 | C-C chemokine receptor type 5 | 1 |
| 11591514 | 10.1016/s0960-894x(01)00545-5 | HeLa | 1 |
| 11591514 | 10.1016/s0960-894x(01)00545-5 | ADMET | 1 |
| 12270192 | 10.1016/s0960-894x(02)00605-4 | Unchecked | 1 |
| 12565944 | 10.1016/s0960-894x(02)00988-5 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine