Compound Detail
CHEMBL3701185
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Cc1ccc(C(Nc2c(Nc3cccc(C(=O)N4CC[C@@H](O)C4)c3O)c(=O)c2=O)C2(C)COC2)o1
Basic Information
| ChEMBL ID | CHEMBL3701185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSBXLRVFHKRIHC-PDNQZYNLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
481.5
MW (Da)
2.03
ALogP
9
HBA
4
HBD
141.3
PSA (Ų)
0.29
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 6.47 | 6.47 | 341.0 | 1 |
| C-X-C chemokine receptor type 1 CHEMBL4029 | IC50 | 5.58 | 5.58 | 2620.0 | 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 | = | 341.0 | nM | 6.47 | In Vitro Assay: The in vitro affinity of the compounds of the present invention ... | - |
| C-X-C chemokine receptor type 1 | IC50 | = | 2620.0 | nM | 5.58 | In Vitro Assay: The in vitro affinity of the compounds of the present invention ... | - |
Data from ChEMBL 36 via Core Engine