Compound Detail
CHEMBL3976863
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
Cc1ccc(C(Nc2c(Nc3cccc(C(=O)N4CCC[C@H]4C(=O)OC(C)C)c3F)c(=O)c2=O)C2CCCS2)o1
Basic Information
| ChEMBL ID | CHEMBL3976863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFOYTVCGGOVKKI-YGWXTMFKSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
569.7
MW (Da)
4.67
ALogP
9
HBA
2
HBD
118.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 6.96 | 6.96 | 109.0 | 2 |
| C-X-C chemokine receptor type 1 CHEMBL4029 | IC50 | 5.72 | 5.72 | 1892.0 | 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 | = | 109.0 | nM | 6.96 | In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2â¿ or â¿¿U2OS hCXCR1 β-arres... | - |
| C-X-C chemokine receptor type 2 | IC50 | = | 109.0 | nM | 6.96 | In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... | - |
| C-X-C chemokine receptor type 1 | IC50 | = | 1892.0 | nM | 5.72 | In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2â¿ or â¿¿U2OS hCXCR1 β-arres... | - |
| C-X-C chemokine receptor type 1 | IC50 | = | 1892.0 | nM | 5.72 | In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... | - |
Data from ChEMBL 36 via Core Engine