Compound Detail
CHEMBL20896
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O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
Basic Information
| ChEMBL ID | CHEMBL20896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZNWHUFRZNZRGS-OJDZSJEKSA-N |
2
Targets
5
Activities
1
Assay Types
9
PK Parameters
13
Publications
0
Known Names
Molecular Properties
488.7
MW (Da)
6.08
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 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 | 10.0 | 0.1 | 3 |
| Voltage-gated L-type calcium channel CHEMBL2095229 | IC50 | 5.57 | 5.57 | 2700.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 26.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 26.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 27.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 29.0 | % | Rattus norvegicus |
| F | 29.0 | % | Rattus norvegicus |
| F | 29.0 | % | Rattus norvegicus |
| T1/2 | 3.0 | hr | Rattus norvegicus |
| T1/2 | 3.0 | hr | Rattus norvegicus |
| T1/2 | 3.0 | 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 | = | 0.1 | 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 | = | 0.1 | nM | 10.0 | Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on C... | 12467630 |
| C-C chemokine receptor type 5 | IC50 | = | 0.1 | nM | 10.0 | Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expr... | 15808483 |
| Voltage-gated L-type calcium channel | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of L-type Ca+2 channels | 12270193 |
| Voltage-gated L-type calcium channel | IC50 | = | 2700.0 | nM | 5.57 | Inhibitory concentration against L-type [Ca2+] channel | 15808483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12270193 | 10.1016/s0960-894x(02)00606-6 | Rattus norvegicus | 4 |
| 15808483 | 10.1016/j.bmcl.2005.02.030 | ADMET | 4 |
| 12467630 | 10.1016/s0960-894x(02)00829-6 | Rattus norvegicus | 3 |
| 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 | ADMET | 1 |
| 12270193 | 10.1016/s0960-894x(02)00606-6 | Voltage-gated L-type calcium channel | 1 |
| 12467630 | 10.1016/s0960-894x(02)00829-6 | C-C chemokine receptor type 5 | 1 |
| 12467630 | 10.1016/s0960-894x(02)00829-6 | HeLa | 1 |
| 12467630 | 10.1016/s0960-894x(02)00829-6 | ADMET | 1 |
| 15808483 | 10.1016/j.bmcl.2005.02.030 | Voltage-gated L-type calcium channel | 1 |
| 15808483 | 10.1016/j.bmcl.2005.02.030 | C-C chemokine receptor type 5 | 1 |
| 15808483 | 10.1016/j.bmcl.2005.02.030 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine