Compound Detail
CHEMBL3902863
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Cc1ccc([C@@H](Nc2c(Nc3cccc(C(=O)N(C)CC(F)(F)F)c3O)c(=O)c2=O)C2CCCS2)o1
Basic Information
| ChEMBL ID | CHEMBL3902863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBLOFZHBIDLNIS-ZYMOGRSISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
523.5
MW (Da)
4.32
ALogP
8
HBA
3
HBD
111.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 6.94 | 6.94 | 115.0 | 1 |
| C-X-C chemokine receptor type 1 CHEMBL4029 | IC50 | 6.29 | 6.29 | 508.0 | 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 | = | 115.0 | nM | 6.94 | In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2â¿ or â¿¿U2OS hCXCR1 β-arres... | - |
| C-X-C chemokine receptor type 1 | IC50 | = | 508.0 | nM | 6.29 | In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2â¿ or â¿¿U2OS hCXCR1 β-arres... | - |
Data from ChEMBL 36 via Core Engine