Compound Detail
CHEMBL3949824
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C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccc(CO)cc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21
Basic Information
| ChEMBL ID | CHEMBL3949824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRUVZBDFYNULNQ-CQSZACIVSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
556.6
MW (Da)
3.68
ALogP
9
HBA
2
HBD
116.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 8.7 | 8.0233 | 2.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 131.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 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 | = | 4.6 | nM | 8.34 | Antagonist activity at human recombinant CXCR3 expressed in CHO-K1 cells measure... | 35969159 |
| C-X-C chemokine receptor type 3 | IC50 | = | 92.4 | nM | 7.03 | 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 |
| 35969159 | 10.1021/acs.jmedchem.2c00676 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine