Compound Detail
CHEMBL1809039
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CN(C)CCn1cc2c3c(cccc31)C1=C[C@@H](C(=O)N3CCCC3)CN(C(=O)Nc3ccccc3)[C@@H]1C2
Basic Information
| ChEMBL ID | CHEMBL1809039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXRCXUFFPRZXER-AJTFRIOCSA-N |
3
Targets
4
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
4.30
ALogP
4
HBA
1
HBD
60.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| 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 | 8.7 | 2.0 | 2 |
| C-X-C chemokine receptor type 3 CHEMBL5200 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| C-X-C chemokine receptor type 3 CHEMBL1075172 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 97.0 | % | Rattus norvegicus |
| Fu | 0.04 | - | Rattus norvegicus |
| Fu | 0.07 | - | Homo sapiens |
| T1/2 | 8.9 | hr | 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 | = | 2.0 | nM | 8.7 | Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by s... | 21764306 |
| C-X-C chemokine receptor type 3 | IC50 | = | 2.0 | nM | 8.7 | Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inh... | 21764306 |
| C-X-C chemokine receptor type 3 | IC50 | = | 2.0 | nM | 8.7 | Antagonist activity at mouse CXCR3 expressed in mouse L1.2 cells assessed as inh... | 21764306 |
| C-X-C chemokine receptor type 3 | IC50 | = | 5.0 | nM | 8.3 | Ex vivo receptor occupancy of CXCR3 in rat blood assessed as inhibition of ITAC ... | 21764306 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21764306 | 10.1016/j.bmcl.2011.06.070 | Rattus norvegicus | 8 |
| 21764306 | 10.1016/j.bmcl.2011.06.070 | C-X-C chemokine receptor type 3 | 4 |
| 21764306 | 10.1016/j.bmcl.2011.06.070 | Unchecked | 3 |
| 21764306 | 10.1016/j.bmcl.2011.06.070 | Serum | 2 |
| 21764306 | 10.1016/j.bmcl.2011.06.070 | No relevant target | 1 |
| 21764306 | 10.1016/j.bmcl.2011.06.070 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine