Compound Detail
CHEMBL3917642
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C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)CCN1C(=O)Cn1cccn1
Basic Information
| ChEMBL ID | CHEMBL3917642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVWKXSFZNTWSCC-QGZVFWFLSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
573.6
MW (Da)
3.39
ALogP
9
HBA
1
HBD
89.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 8.8 | 8.1367 | 1.6 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 | IC50 | = | 1.6 | nM | 8.8 | Antagonist activity at human recombinant CXCR3 expressed in CHO-K1 cells measure... | 35969159 |
| C-X-C chemokine receptor type 3 | IC50 | = | 2.0 | nM | 8.7 | FLIPR Assay: The bioactivity of compounds is tested in a fluorometric imaging pl... | - |
| C-X-C chemokine receptor type 3 | IC50 | = | 122.0 | nM | 6.91 | Antagonist activity at human recombinant CXCR3 in human venous blood assessed as... | 35969159 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35969159 | 10.1021/acs.jmedchem.2c00676 | C-X-C chemokine receptor type 3 | 2 |
| 35969159 | 10.1021/acs.jmedchem.2c00676 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine