Compound Detail
CHEMBL3966250
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C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3cc(OCCO)ccc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21
Basic Information
| ChEMBL ID | CHEMBL3966250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYLSDQBKJIONGY-OAHLLOKOSA-N |
1
Targets
3
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
586.6
MW (Da)
3.56
ALogP
10
HBA
2
HBD
125.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 9.0 | 8.2267 | 1.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 519.0 | ng.hr.mL-1 | Mus musculus |
| CL | 43.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 31.0 | mL.min-1.g-1 | Mus musculus |
| Cmax | 3000.34 | nM | Mus musculus |
| Fu | 0.03 | - | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 | IC50 | = | 1.0 | nM | 9.0 | FLIPR Assay: The bioactivity of compounds is tested in a fluorometric imaging pl... | - |
| C-X-C chemokine receptor type 3 | IC50 | = | 2.1 | nM | 8.68 | Antagonist activity at human recombinant CXCR3 expressed in CHO-K1 cells measure... | 35969159 |
| C-X-C chemokine receptor type 3 | IC50 | = | 99.1 | nM | 7.0 | 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 | ADMET | 6 |
| 35969159 | 10.1021/acs.jmedchem.2c00676 | C-X-C chemokine receptor type 3 | 2 |
| 35969159 | 10.1021/acs.jmedchem.2c00676 | No relevant target | 2 |
| 35969159 | 10.1021/acs.jmedchem.2c00676 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine