Compound Detail
CHEMBL21117
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O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
Basic Information
| ChEMBL ID | CHEMBL21117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFNJKKWRQWUNJB-AWJLRTIGSA-N |
1
Targets
3
Activities
1
Assay Types
7
PK Parameters
6
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
6.91
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 9.52 | 9.52 | 0.3 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 18.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | - | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 11.0 | mL.min-1.kg-1 | Cercopithecidae |
| F | 32.0 | % | Rattus norvegicus |
| F | 12.0 | % | Macaca mulatta |
| T1/2 | 3.1 | hr | Rattus norvegicus |
| T1/2 | 2.4 | 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 | = | 0.3 | nM | 9.52 | Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on C... | 12467630 |
| C-C chemokine receptor type 5 | IC50 | = | 0.2999 | nM | 9.52 | Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells | 18538451 |
| C-C chemokine receptor type 5 | IC50 | = | 0.3 | nM | 9.52 | 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 | ADMET | 5 |
| 12467630 | 10.1016/s0960-894x(02)00829-6 | Rattus norvegicus | 4 |
| 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 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine