Compound Detail
CHEMBL3403850
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Basic Information
| ChEMBL ID | CHEMBL3403850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSNXUQRPDJFHTM-LLVKDONJSA-N |
1
Targets
2
Activities
2
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
2.20
ALogP
7
HBA
3
HBD
107.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.4
Kd 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | Kd | 8.7 | 8.7 | 2.0 | 1 |
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.1 | uL/min | Homo sapiens |
| CL | 8.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 44.0 | % | Rattus norvegicus |
| Fu | 0.01 | - | Homo sapiens |
| T1/2 | 3.2 | 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 | Kd | = | 1.995 | nM | 8.7 | Antagonist activity at CXCR2 receptor in HEK293 cells assessed as mobilization o... | 25708618 |
| C-X-C chemokine receptor type 2 | IC50 | = | 3.981 | nM | 8.4 | Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HE... | 25708618 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25708618 | 10.1016/j.bmcl.2015.01.067 | Rattus norvegicus | 6 |
| 25708618 | 10.1016/j.bmcl.2015.01.067 | C-X-C chemokine receptor type 2 | 2 |
| 25708618 | 10.1016/j.bmcl.2015.01.067 | No relevant target | 2 |
| 25708618 | 10.1016/j.bmcl.2015.01.067 | Plasma | 1 |
| 25708618 | 10.1016/j.bmcl.2015.01.067 | Hepatocyte | 1 |
| 25708618 | 10.1016/j.bmcl.2015.01.067 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine