Compound Detail
CHEMBL3704560
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COC(=O)C1CCCN1C(=O)c1cccc(Nc2c(NC(c3ccc(C)o3)C3(C)COC3)c(=O)c2=O)c1O
Basic Information
| ChEMBL ID | CHEMBL3704560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIUQYAWDXLUCLD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
523.5
MW (Da)
2.60
ALogP
10
HBA
3
HBD
147.4
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 6.02 | 6.02 | 962.0 | 1 |
| C-X-C chemokine receptor type 1 CHEMBL4029 | IC50 | 5.0 | 5.0 | 9999.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 | IC50 | = | 962.0 | nM | 6.02 | In Vitro Assay: The in vitro affinity of the compounds of the present invention ... | - |
| C-X-C chemokine receptor type 1 | IC50 | = | 9999.0 | nM | 5.0 | In Vitro Assay: The in vitro affinity of the compounds of the present invention ... | - |
Data from ChEMBL 36 via Core Engine