Compound Detail
CHEMBL1921877
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CC[C@H]1CN(c2ncc(C(=O)NC(C)(C)C)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
Basic Information
| ChEMBL ID | CHEMBL1921877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJYRCSZRYLMYPY-INIZCTEOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
563.5
MW (Da)
3.49
ALogP
8
HBA
2
HBD
120.6
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 8.82 | 8.82 | 1.5 | 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 | = | 1.5 | nM | 8.82 | Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells | 22018463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22018463 | 10.1016/j.bmcl.2011.09.120 | C-X-C chemokine receptor type 3 | 1 |
| 22018463 | 10.1016/j.bmcl.2011.09.120 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine