Compound Detail
CHEMBL5404638
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CC[C@@H](Nc1c(Nc2cccc(C(=O)NCCNC(=O)OC(C)(C)C)c2O)c(=O)c1=O)c1ccc(C)o1
Basic Information
| ChEMBL ID | CHEMBL5404638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMLVRVJKPFRWFJ-MRXNPFEDSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
3.45
ALogP
9
HBA
5
HBD
159.0
PSA (Ų)
0.16
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.54
Ki 1 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | Ki | 8.16 | 8.16 | 6.9 | 1 |
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 7.54 | 7.54 | 28.8 | 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 | = | 6.918 | nM | 8.16 | Binding affinity to NanoLuc fused Snap CXCR2 (unknown origin) expressed in HEK29... | 37523859 |
| C-X-C chemokine receptor type 2 | IC50 | = | 28.84 | nM | 7.54 | 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