Compound Detail
CHEMBL5398802
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CC[C@@H](Nc1c(Nc2cccc(C(=O)NCCNC(=O)CNC(=O)OCC3c4ccccc4-c4ccccc43)c2O)c(=O)c1=O)c1ccc(C)o1
Basic Information
| ChEMBL ID | CHEMBL5398802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWLSBUWYGGSZAI-MUUNZHRXSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
691.7
MW (Da)
4.58
ALogP
10
HBA
6
HBD
188.1
PSA (Ų)
0.05
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.95
Ki 1 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | Ki | 7.97 | 7.97 | 10.7 | 1 |
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 5.95 | 5.95 | 1122.0 | 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 | = | 10.72 | nM | 7.97 | Binding affinity to NanoLuc fused Snap CXCR2 (unknown origin) expressed in HEK29... | 37523859 |
| C-X-C chemokine receptor type 2 | IC50 | = | 1122.02 | nM | 5.95 | Inhibition of CXCR2 (unknown origin) expressed in HEK293 coexpressing snap-CXCR2... | 37523859 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37523859 | 10.1021/acs.jmedchem.3c00849 | C-X-C chemokine receptor type 2 | 2 |
Data from ChEMBL 36 via Core Engine