Compound Detail
CHEMBL171958
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CCn1nc(Cc2ccc(OC3CC3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL171958 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUHHUODYGDXLAO-XXSKFNENSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
642.9
MW (Da)
7.10
ALogP
6
HBA
1
HBD
70.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 0.2 | nM | 9.7 | Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant... | 15012999 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15012999 | 10.1016/j.bmcl.2003.12.006 | HeLa | 2 |
| 15012999 | 10.1016/j.bmcl.2003.12.006 | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine