Compound Detail
CHEMBL106381
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O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(CCN1CCC(c2ccccc2)CC1)c1cccc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL106381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJLPYDCDKYIKCT-VALFACCDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
555.1
MW (Da)
6.34
ALogP
3
HBA
2
HBD
68.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.6 | 7.35 | 25.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 25.0 | nM | 7.6 | Binding affinity against C-C chemokine receptor type 5 stably expressed in Chine... | 11720851 |
| C-C chemokine receptor type 5 | IC50 | = | 80.0 | nM | 7.1 | Binding affinity against C-C chemokine receptor type 5 stably expressed in Chine... | 11720851 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11720851 | 10.1016/s0960-894x(01)00654-0 | C-C chemokine receptor type 5 | 2 |
Data from ChEMBL 36 via Core Engine