Compound Detail
CHEMBL3971056
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C[C@@H]1CN(c2sc(Br)nc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21
Basic Information
| ChEMBL ID | CHEMBL3971056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSHOBSIPZJJYRP-CQSZACIVSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
537.5
MW (Da)
3.93
ALogP
8
HBA
1
HBD
95.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 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 | 7.6825 | 1.0 | 4 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
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 | = | 2.8 | nM | 8.55 | Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells c... | 35947786 |
| C-X-C chemokine receptor type 3 | IC50 | = | 126.0 | nM | 6.9 | Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as r... | 35947786 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 340.0 | nM | 6.47 | Inhibition of hERG expressed in CHO cells by Q patch-clamp method | 35947786 |
| C-X-C chemokine receptor type 3 | IC50 | = | 526.0 | nM | 6.28 | Inhibition of CXCR3 receptor internalization in human venous whole blood incubat... | 35947786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35947786 | 10.1021/acs.jmedchem.2c00675 | C-X-C chemokine receptor type 3 | 3 |
| 35947786 | 10.1021/acs.jmedchem.2c00675 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine