Compound Detail
CHEMBL1077827
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CCOc1ccc(-n2c([C@@H](C)N(CC3CCN(C)CC3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL1077827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRCUNMKTEAUDDB-OAQYLSRUSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
625.7
MW (Da)
5.81
ALogP
7
HBA
0
HBD
80.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 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 | 8.2 | 2.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 19.95 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 21.38 | mL.min-1.g-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 | = | 2.0 | nM | 8.7 | Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RP... | 19632842 |
| C-X-C chemokine receptor type 3 | IC50 | = | 20.0 | nM | 7.7 | Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhi... | 19632842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 3 |
| 19632842 | 10.1016/j.bmcl.2009.07.032 | C-X-C chemokine receptor type 3 | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine