Compound Detail
CHEMBL5855681
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COC(=O)[C@@H]1CCCN1C(=O)c1cccc(Nc2c(NC(c3ccc(C)o3)[C@@H]3CCCS3)c(=O)c2=O)c1F
Basic Information
| ChEMBL ID | CHEMBL5855681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OISJPBYRKOJZRI-PZFGBKGUSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
3.89
ALogP
9
HBA
2
HBD
118.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 6.71 | 6.2433 | 195.0 | 3 |
| C-X-C chemokine receptor type 1 CHEMBL4029 | IC50 | 6.26 | 5.4533 | 552.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 | IC50 | = | 195.0 | nM | 6.71 | In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... | - |
| C-X-C chemokine receptor type 1 | IC50 | = | 552.0 | nM | 6.26 | In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... | - |
| C-X-C chemokine receptor type 2 | IC50 | = | 982.0 | nM | 6.01 | In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... | - |
| C-X-C chemokine receptor type 2 | IC50 | = | 982.0 | nM | 6.01 | In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... | - |
| C-X-C chemokine receptor type 1 | IC50 | = | 8907.0 | nM | 5.05 | In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... | - |
| C-X-C chemokine receptor type 1 | IC50 | = | 8907.0 | nM | 5.05 | In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... | - |
Data from ChEMBL 36 via Core Engine