Compound Detail
CHEMBL3770912
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CC(C)(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3nc(C(F)(F)F)c(Cl)s3)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL3770912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVIJCXFDGHSEMW-LLVKDONJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
483.0
MW (Da)
2.56
ALogP
6
HBA
2
HBD
80.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 9.89 | 9.89 | 0.1 | 1 |
| C-C chemokine receptor type 2 CHEMBL1293204 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 0.13 | nM | 9.89 | Antagonist activity at human C-C chemokine receptor type 2 expressed in THP-1 ce... | - |
| C-C chemokine receptor type 2 | IC50 | = | 1.3 | nM | 8.89 | Antagonist activity at rat C-C chemokine receptor type 2 assessed as inhibition ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C5MD00362H | C-C chemokine receptor type 2 | 2 |
| - | 10.1039/C5MD00362H | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine