Compound Detail
CHEMBL403547
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CN(C)C(=O)c1cccc(Nc2n[s+]([O-])nc2N[C@@H](c2ccco2)C(C)(C)C)c1O
Basic Information
| ChEMBL ID | CHEMBL403547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PISGUALHIYOOTC-XSTXYMSBSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
4.15
ALogP
8
HBA
3
HBD
126.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Ki 2 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Interleukin-8 receptors, CXCR1/CXCR2 CHEMBL2096909 | IC50 | 8.1 | 7.9 | 8.0 | 2 |
| C-X-C chemokine receptor type 1 CHEMBL4029 | Ki | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 | Ki | = | 2.3 | nM | 8.64 | Binding affinity to CXCR2 | 18006311 |
| Interleukin-8 receptors, CXCR1/CXCR2 | IC50 | = | 8.0 | nM | 8.1 | Antagonist activity at CXCR1/CXCR2 in human PMN cells assessed as inhibition of ... | 18006311 |
| Interleukin-8 receptors, CXCR1/CXCR2 | IC50 | = | 20.0 | nM | 7.7 | Antagonist activity at CXCR1/CXCR2 in human PMN cells assessed as inhibition of ... | 18006311 |
| C-X-C chemokine receptor type 1 | Ki | = | 21.0 | nM | 7.68 | Binding affinity to CXCR1 | 18006311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18006311 | 10.1016/j.bmcl.2007.10.094 | Interleukin-8 receptors, CXCR1/CXCR2 | 2 |
| 18006311 | 10.1016/j.bmcl.2007.10.094 | C-X-C chemokine receptor type 1 | 1 |
| 18006311 | 10.1016/j.bmcl.2007.10.094 | C-X-C chemokine receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine