Compound Detail
CHEMBL1921891
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CC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL1921891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTQZOCNPQLFHLE-QFIPXVFZSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
511.1
MW (Da)
3.54
ALogP
6
HBA
1
HBD
81.7
PSA (Ų)
0.64
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4292.99 | ng.hr.mL-1 | 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 | = | 1.1 | nM | 8.96 | 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 |
| 22018463 | 10.1016/j.bmcl.2011.09.120 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine