Compound Detail
CHEMBL5205683
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Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C4CC4)nc3)C[C@H]2C)n1
Basic Information
| ChEMBL ID | CHEMBL5205683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITBVWHCXAKEDFM-GFCCVEGCSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
3.44
ALogP
9
HBA
0
HBD
92.9
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 8.46 | 7.03 | 3.5 | 3 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | 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 | = | 3.5 | nM | 8.46 | Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells c... | 35947786 |
| C-X-C chemokine receptor type 3 | IC50 | = | 349.0 | nM | 6.46 | Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as r... | 35947786 |
| C-X-C chemokine receptor type 3 | IC50 | = | 674.0 | nM | 6.17 | Inhibition of CXCR3 receptor internalization in human venous whole blood incubat... | 35947786 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of hERG expressed in CHO cells by Q patch-clamp method | 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 |
| 35947786 | 10.1021/acs.jmedchem.2c00675 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine