Compound Detail
CHEMBL380947
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Basic Information
| ChEMBL ID | CHEMBL380947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTDWJMBRBOKFJV-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
9
PK Parameters
12
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
3.42
ALogP
8
HBA
3
HBD
97.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 7.85 | 7.75 | 14.0 | 3 |
| Interleukin-8 receptors, CXCR1/CXCR2 CHEMBL2096909 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 31.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 25.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 25.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.88 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 31.0 | mL.min-1.g-1 | Homo sapiens |
| F | 15.0 | % | Rattus norvegicus |
| F | 15.0 | % | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| T1/2 | 1.2 | 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 2 | IC50 | = | 14.0 | nM | 7.85 | Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membr... | 16297626 |
| C-X-C chemokine receptor type 2 | IC50 | = | 15.85 | nM | 7.8 | Antagonistic activity against human CXCR2 in neutrophils assessed as blockade of... | 17382543 |
| C-X-C chemokine receptor type 2 | IC50 | = | 25.12 | nM | 7.6 | Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA | 17382543 |
| Interleukin-8 receptors, CXCR1/CXCR2 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of GROalpha-stimulated intracellular calcium mobilisation in human ne... | 16297626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16297626 | 10.1016/j.bmcl.2005.10.091 | Rattus norvegicus | 4 |
| 17382543 | 10.1016/j.bmcl.2007.02.080 | Rattus norvegicus | 4 |
| 17382543 | 10.1016/j.bmcl.2007.02.080 | C-X-C chemokine receptor type 2 | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 16297626 | 10.1016/j.bmcl.2005.10.091 | C-X-C chemokine receptor type 2 | 1 |
| 16297626 | 10.1016/j.bmcl.2005.10.091 | Interleukin-8 receptors, CXCR1/CXCR2 | 1 |
| 16297626 | 10.1016/j.bmcl.2005.10.091 | Plasma | 1 |
| 16297626 | 10.1016/j.bmcl.2005.10.091 | Liver microsomes | 1 |
| 16297626 | 10.1016/j.bmcl.2005.10.091 | No relevant target | 1 |
| 17382543 | 10.1016/j.bmcl.2007.02.080 | Plasma | 1 |
| 17382543 | 10.1016/j.bmcl.2007.02.080 | Caco-2 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine