Compound Detail
CHEMBL5190681
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CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nccc3C)[C@H](C)C2)cn1
Basic Information
| ChEMBL ID | CHEMBL5190681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQQCZTRSSXULOZ-CQSZACIVSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
495.5
MW (Da)
3.26
ALogP
9
HBA
0
HBD
89.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 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 | 7.3433 | 2.0 | 3 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 65.0 | 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 | Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells c... | 35947786 |
| C-X-C chemokine receptor type 3 | IC50 | = | 162.0 | nM | 6.79 | Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as r... | 35947786 |
| C-X-C chemokine receptor type 3 | IC50 | = | 289.0 | nM | 6.54 | Inhibition of CXCR3 receptor internalization in human venous whole blood incubat... | 35947786 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 5600.0 | nM | 5.25 | 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