Compound Detail
CHEMBL577075
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Basic Information
| ChEMBL ID | CHEMBL577075 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXXWFUQKMJSKBO-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
1.10
ALogP
7
HBA
3
HBD
102.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.92
Ki 2 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 9.92 | 7.6633 | 0.1 | 3 |
| C-X-C chemokine receptor type 2 CHEMBL2434 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| C-X-C chemokine receptor type 1 CHEMBL4029 | Ki | 5.01 | 5.01 | 9700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 1.4 | 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 | = | 0.12 | nM | 9.92 | Antagonist activity at CXCR2 (unknown origin) | 31732253 |
| C-X-C chemokine receptor type 2 | IC50 | = | 46.0 | nM | 7.34 | Antagonist activity at CXCR2 expressed in CHO cells assessed as inhibition of IL... | 19713110 |
| C-X-C chemokine receptor type 2 | Ki | = | 120.0 | nM | 6.92 | Displacement of [125I]IL-8 from human CXCR2 expressed in mouse BaF3 cells by liq... | 19713110 |
| C-X-C chemokine receptor type 2 | IC50 | = | 1860.0 | nM | 5.73 | Displacement of [125I]IL-8 from human CXCR2 expressed in mouse BaF3 cells by liq... | 19713110 |
| C-X-C chemokine receptor type 1 | Ki | = | 9700.0 | nM | 5.01 | Displacement of [125I]IL-8 from human CXCR1 expressed in mouse BaF3 cells by liq... | 19713110 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19713110 | 10.1016/j.bmcl.2009.08.014 | C-X-C chemokine receptor type 2 | 3 |
| 19713110 | 10.1016/j.bmcl.2009.08.014 | Liver microsomes | 3 |
| 19713110 | 10.1016/j.bmcl.2009.08.014 | C-X-C chemokine receptor type 1 | 1 |
| 19713110 | 10.1016/j.bmcl.2009.08.014 | Unchecked | 1 |
| 31732253 | 10.1016/j.ejmech.2019.111853 | C-X-C chemokine receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine