Compound Detail
CHEMBL2018964
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Basic Information
| ChEMBL ID | CHEMBL2018964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJIPRGACXFXEME-UHFFFAOYSA-N |
1
Targets
5
Activities
3
Assay Types
15
PK Parameters
12
Publications
0
Known Names
Molecular Properties
505.0
MW (Da)
4.25
ALogP
7
HBA
2
HBD
102.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.5
Kd 2 meas. best 6.0
Ki 1 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 4 CHEMBL2414 | Ki | 7.9 | 7.9 | 12.6 | 1 |
| C-C chemokine receptor type 4 CHEMBL2414 | IC50 | 7.5 | 7.5 | 31.6 | 2 |
| C-C chemokine receptor type 4 CHEMBL2414 | Kd | 6.0 | 6.0 | 1000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 18.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 18.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 5.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 44.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 150.0 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| F | 100.0 | % | Rattus norvegicus |
| F | 49.0 | % | Canis lupus familiaris |
| F | 49.0 | % | Canis lupus familiaris |
| F | 100.0 | % | Rattus norvegicus |
| T1/2 | 1.6 | hr | Rattus norvegicus |
| T1/2 | 1.6 | hr | Canis lupus familiaris |
| T1/2 | 1.6 | hr | Canis lupus familiaris |
| T1/2 | 1.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 4 | Ki | = | 12.59 | nM | 7.9 | Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA | 22437117 |
| C-C chemokine receptor type 4 | IC50 | = | 31.62 | nM | 7.5 | Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibit... | 22437117 |
| C-C chemokine receptor type 4 | IC50 | = | 31.62 | nM | 7.5 | Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell mem... | 23409871 |
| C-C chemokine receptor type 4 | Kd | = | 1000.0 | nM | 6.0 | Antagonist activity at human CCR4 in human whole blood assessed as inhibition of... | 22437117 |
| C-C chemokine receptor type 4 | Kd | = | 1000.0 | nM | 6.0 | Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin po... | 23409871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22437117 | 10.1016/j.bmcl.2012.02.104 | Rattus norvegicus | 5 |
| 22437117 | 10.1016/j.bmcl.2012.02.104 | Canis familiaris | 5 |
| - | 10.6019/CHEMBL3301361 | ADMET | 5 |
| 23409871 | 10.1021/jm301572h | Canis familiaris | 4 |
| 23409871 | 10.1021/jm301572h | Rattus norvegicus | 4 |
| 22437117 | 10.1016/j.bmcl.2012.02.104 | C-C chemokine receptor type 4 | 3 |
| 23409871 | 10.1021/jm301572h | No relevant target | 3 |
| 23409871 | 10.1021/jm301572h | C-C chemokine receptor type 4 | 2 |
| 22437117 | 10.1016/j.bmcl.2012.02.104 | No relevant target | 1 |
| 22437117 | 10.1016/j.bmcl.2012.02.104 | MDCK | 1 |
| 23409871 | 10.1021/jm301572h | ADMET | 1 |
| 23409871 | 10.1021/jm301572h | Plasma | 1 |
Data from ChEMBL 36 via Core Engine