Compound Detail
CHEMBL20453
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O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CCC(O)c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
Basic Information
| ChEMBL ID | CHEMBL20453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMEZRLWWNBWQGR-HCKVQAOWSA-N |
1
Targets
3
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
526.7
MW (Da)
5.46
ALogP
4
HBA
2
HBD
64.0
PSA (Ų)
0.41
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 9.4 | 9.4 | 0.4 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 76.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | - | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | - | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 2.0 | % | Rattus norvegicus |
| T1/2 | 0.9 | 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 | = | 0.4 | nM | 9.4 | Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on C... | 12467630 |
| C-C chemokine receptor type 5 | IC50 | = | 0.3999 | nM | 9.4 | Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells | 18538451 |
| C-C chemokine receptor type 5 | IC50 | = | 0.4 | nM | 9.4 | Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells | 18538451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12467630 | 10.1016/s0960-894x(02)00829-6 | Rattus norvegicus | 4 |
| 12467630 | 10.1016/s0960-894x(02)00829-6 | Canis familiaris | 2 |
| 18538451 | 10.1016/j.ejmech.2008.01.040 | C-C chemokine receptor type 5 | 2 |
| 12467630 | 10.1016/s0960-894x(02)00829-6 | C-C chemokine receptor type 5 | 1 |
| 12467630 | 10.1016/s0960-894x(02)00829-6 | Human immunodeficiency virus 1 | 1 |
| 12467630 | 10.1016/s0960-894x(02)00829-6 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine