Compound Detail
CHEMBL102826
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O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
Basic Information
| ChEMBL ID | CHEMBL102826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUKMVMFONPSNRM-DCMFLLSESA-N |
2
Targets
3
Activities
1
Assay Types
9
PK Parameters
8
Publications
0
Known Names
Molecular Properties
502.7
MW (Da)
6.47
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.40
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 10.0 | 9.85 | 0.1 | 2 |
| Voltage-gated L-type calcium channel CHEMBL2095229 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 17.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10.9 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 17.1 | mL.min-1.kg-1 | Cercopithecidae |
| F | 26.0 | % | Rattus norvegicus |
| F | 43.0 | % | Canis lupus familiaris |
| F | 10.0 | % | Macaca mulatta |
| T1/2 | 2.1 | hr | Rattus norvegicus |
| T1/2 | 9.2 | hr | Canis lupus familiaris |
| T1/2 | 6.3 | hr | Cercopithecidae |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 0.1 | nM | 10.0 | 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 | Inhibition of human CX3C chemokine receptor 5 from GP120-membrane-based assay | 15012997 |
| Voltage-gated L-type calcium channel | IC50 | = | 5300.0 | nM | 5.28 | Inhibition of L-type Ca+2 channels | 12270193 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12270193 | 10.1016/s0960-894x(02)00606-6 | ADMET | 5 |
| 12270193 | 10.1016/s0960-894x(02)00606-6 | Rattus norvegicus | 4 |
| 12270193 | 10.1016/s0960-894x(02)00606-6 | Canis familiaris | 4 |
| 15012997 | 10.1016/j.bmcl.2003.12.004 | Human immunodeficiency virus 1 | 2 |
| 15012997 | 10.1016/j.bmcl.2003.12.004 | C-C chemokine receptor type 5 | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine