Compound Detail
CHEMBL5941559
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COC(=O)CN(C)C(=O)c1cccc(Nc2c(NC(c3ccc(C)o3)C3CCCS3)c(=O)c2=O)c1O
Basic Information
| ChEMBL ID | CHEMBL5941559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBBKREGWJICILL-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
2.93
ALogP
10
HBA
3
HBD
138.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 7.1 | 6.96 | 80.0 | 2 |
| C-X-C chemokine receptor type 1 CHEMBL4029 | IC50 | 7.05 | 6.645 | 89.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 | IC50 | = | 80.0 | nM | 7.1 | In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... | - |
| C-X-C chemokine receptor type 1 | IC50 | = | 89.0 | nM | 7.05 | In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... | - |
| C-X-C chemokine receptor type 2 | IC50 | = | 153.0 | nM | 6.82 | In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... | - |
| C-X-C chemokine receptor type 1 | IC50 | = | 580.0 | nM | 6.24 | In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... | - |
Data from ChEMBL 36 via Core Engine