Compound Detail
CHEMBL4249241
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CC(=O)N1CCN(C(=O)N[C@@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)c2ccc(C)s2)CC1
Basic Information
| ChEMBL ID | CHEMBL4249241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWEMXSRWMWBVKF-NDBXHCKUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
541.8
MW (Da)
4.25
ALogP
7
HBA
1
HBD
86.6
PSA (Ų)
0.57
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.06 | 7.06 | 87.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 87.9 | nM | 7.06 | Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expres... | 30234300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30234300 | 10.1021/acs.jmedchem.8b01077 | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine