Compound Detail
CHEMBL5200180
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Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccc(N5CCOCC5)c(F)c4[nH]3)C[C@H]2C)n1
Basic Information
| ChEMBL ID | CHEMBL5200180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZAGAEQMJDXULY-CQSZACIVSA-N |
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
607.6
MW (Da)
3.63
ALogP
10
HBA
1
HBD
108.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 8.44 | 7.55 | 3.6 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 592.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 43.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 26.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 47.0 | % | Rattus norvegicus |
| Fu | 0.033 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 | IC50 | = | 3.6 | nM | 8.44 | Antagonist activity at human recombinant CXCR3 expressed in CHO-K1 cells measure... | 35969159 |
| C-X-C chemokine receptor type 3 | IC50 | = | 220.0 | nM | 6.66 | 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 | 6 |
| 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