Compound Detail
CHEMBL256668
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Basic Information
| ChEMBL ID | CHEMBL256668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTHIETOWBQBYAF-MRVPVSSYSA-N |
1
Targets
2
Activities
2
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
2.08
ALogP
7
HBA
3
HBD
103.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.0
Kd 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| C-X-C chemokine receptor type 2 CHEMBL2434 | Kd | 6.0 | 6.0 | 1000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 21.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.18 | mL.min-1.g-1 | Homo sapiens |
| CL | 23.22 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 42.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| F | 44.0 | % | Rattus norvegicus |
| Fu | 0.012 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 | IC50 | = | 1.0 | nM | 9.0 | Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells... | 18240390 |
| C-X-C chemokine receptor type 2 | Kd | = | 1000.0 | nM | 6.0 | Binding affinity to wild type human CXCR2 assessed as dissociation constant | 28165741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 5 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 3 |
| 18240390 | 10.1016/j.bmcl.2007.11.039 | Rattus norvegicus | 2 |
| 18240390 | 10.1016/j.bmcl.2007.11.039 | No relevant target | 2 |
| 18240390 | 10.1016/j.bmcl.2007.11.039 | C-X-C chemokine receptor type 2 | 1 |
| 18240390 | 10.1016/j.bmcl.2007.11.039 | Plasma | 1 |
| 28165741 | 10.1021/acs.jmedchem.6b01309 | C-X-C chemokine receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine