Compound Detail
CHEMBL376981
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Basic Information
| ChEMBL ID | CHEMBL376981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBRSCGBAIAKATH-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
336.2
MW (Da)
4.40
ALogP
3
HBA
2
HBD
62.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.22
Ki 1 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | Ki | 7.54 | 7.54 | 29.0 | 1 |
| Monocyte CHEMBL614076 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Bile salt export pump CHEMBL6020 | IC50 | 4.3 | 4.3 | 49840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | Ki | = | 29.0 | nM | 7.54 | Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells | 16698264 |
| Monocyte | IC50 | = | 60.0 | nM | 7.22 | Inhibition of MCP1-induced chemotaxis of human monocytes | 16698264 |
| Bile salt export pump | IC50 | = | 49840.0 | nM | 4.3 | Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21... | 22961681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16698264 | 10.1016/j.bmcl.2006.04.045 | Monocyte | 1 |
| 16698264 | 10.1016/j.bmcl.2006.04.045 | C-C chemokine receptor type 2 | 1 |
| 22961681 | 10.1124/dmd.112.047068 | Bile salt export pump | 1 |
Data from ChEMBL 36 via Core Engine