Compound Detail
CHEMBL3981151
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Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccc(C5CCOCC5)cc4[nH]3)C[C@H]2C)n1
Basic Information
| ChEMBL ID | CHEMBL3981151 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJHWXFTZYDAOIA-OAHLLOKOSA-N |
1
Targets
3
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
588.7
MW (Da)
4.54
ALogP
9
HBA
1
HBD
105.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
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 | 8.13 | 1.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 545.0 | ng.hr.mL-1 | Mus musculus |
| CL | 18.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 46.0 | mL.min-1.g-1 | Mus musculus |
| Cmax | 3363.57 | nM | Mus musculus |
| Tmax | 0.3 | 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 | = | 3.3 | nM | 8.48 | Antagonist activity at human recombinant CXCR3 expressed in CHO-K1 cells measure... | 35969159 |
| C-X-C chemokine receptor type 3 | IC50 | = | 123.0 | 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 | ADMET | 5 |
| 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