Compound Detail
CHEMBL5208823
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2cnc(OCCN(C)C)nc2)CCN1C(=O)Cn1cnc2cccnc21
Basic Information
| ChEMBL ID | CHEMBL5208823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYQRCZRHRQEMDZ-MRXNPFEDSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
575.6
MW (Da)
3.04
ALogP
11
HBA
0
HBD
105.4
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 8.17 | 7.1467 | 6.7 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.029 | mL.min-1.kg-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 | = | 6.7 | nM | 8.17 | Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells c... | 35947786 |
| C-X-C chemokine receptor type 3 | IC50 | = | 140.0 | nM | 6.85 | Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as r... | 35947786 |
| C-X-C chemokine receptor type 3 | IC50 | = | 381.0 | nM | 6.42 | 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 | 2 |
| 35947786 | 10.1021/acs.jmedchem.2c00675 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine