Compound Detail
CHEMBL436826
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL436826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIGFWEQSIPWGGT-JOCHJYFZSA-N |
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
586.6
MW (Da)
6.53
ALogP
6
HBA
0
HBD
77.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 8.22 | 7.6333 | 6.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 17.03 | mL.min-1.g-1 | Homo sapiens |
| CL | 43.36 | uL.min-1.(10^6cells)-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 | = | 6.0 | nM | 8.22 | Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC | 17448658 |
| C-X-C chemokine receptor type 3 | IC50 | = | 6.0 | nM | 8.22 | Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RP... | 19632842 |
| C-X-C chemokine receptor type 3 | IC50 | = | 350.0 | nM | 6.46 | Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhi... | 19632842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 4 |
| 19632842 | 10.1016/j.bmcl.2009.07.032 | C-X-C chemokine receptor type 3 | 2 |
| 17448658 | 10.1016/j.bmcl.2007.03.106 | C-X-C chemokine receptor type 3 | 1 |
| 17448658 | 10.1016/j.bmcl.2007.03.106 | Cytochrome P450 3A4 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine