Compound Detail
CHEMBL121637
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C[C@H](O)[C@H](CN1C2CCC1CC(Cc1ccc(Cl)cc1)C2)NC(=O)Nc1cccc(S(C)(=O)=O)c1
Basic Information
| ChEMBL ID | CHEMBL121637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXSOGNHLWNMVOY-IEJFQWGMSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
520.1
MW (Da)
4.10
ALogP
5
HBA
3
HBD
98.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 3 CHEMBL3473 | IC50 | 8.36 | 8.14 | 4.4 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 710000.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 3 | IC50 | = | 4.4 | nM | 8.36 | Compound was tested for its ability to inhibit C-C chemokine receptor type 3 rec... | 14505678 |
| C-C chemokine receptor type 3 | IC50 | = | 12.0 | nM | 7.92 | Binding affinity was determined towards C-C chemokine receptor type 3 using [125... | 14505678 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14505678 | 10.1016/s0960-894x(03)00748-0 | C-C chemokine receptor type 3 | 2 |
| 14505678 | 10.1016/s0960-894x(03)00748-0 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine