Compound Detail
CHEMBL53131
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O=C(/C=C/c1ccc(-c2ccccc2)cc1)NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1
Basic Information
| ChEMBL ID | CHEMBL53131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQJVYIKVRHGDEB-OBGWFSINSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
491.7
MW (Da)
7.01
ALogP
2
HBA
2
HBD
48.1
PSA (Ų)
0.19
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | Ki | 5.84 | 5.8367 | 1450.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | Ki | = | 1450.0 | nM | 5.84 | Antagonist activity against C-C chemokine receptor type 2 | 10969972 |
| C-C chemokine receptor type 2 | Ki | = | 1450.0 | nM | 5.84 | Antagonist activity at human CCR2 receptor | 18226895 |
| C-C chemokine receptor type 2 | Ki | = | 1479.11 | nM | 5.83 | Antagonist activity at human CCR2 receptor | 18226895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 18226895 | 10.1016/j.bmcl.2007.12.072 | C-C chemokine receptor type 2 | 2 |
| 10969972 | 10.1016/s0960-894x(00)00347-4 | C-C chemokine receptor type 2 | 1 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
| - | 10.6019/CHEMBL3433997 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Glucose transporter | 1 |
Data from ChEMBL 36 via Core Engine