Compound Detail
CHEMBL559168
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CCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
Basic Information
| ChEMBL ID | CHEMBL559168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNIKGZYFLQZIHV-JUJAXGASSA-N |
| Parent Compound | CHEMBL1197042 |
| Active Moiety | CHEMBL1197042 |
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
3.96
ALogP
5
HBA
2
HBD
82.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.46 | 7.415 | 3.5 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 1.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 3.5 | nM | 8.46 | Displacement of [125I]MIP1-alpha from human CCR5 expressed in CHO cells | 17118654 |
| C-C chemokine receptor type 5 | IC50 | = | 33.0 | nM | 7.48 | Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition ... | 17118654 |
| C-C chemokine receptor type 5 | IC50 | = | 84.0 | nM | 7.08 | Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition ... | 21256008 |
| C-C chemokine receptor type 5 | IC50 | = | 229.09 | nM | 6.64 | Antagonist activity at human CCR5 expressed in HOS cells assessed as inhibition ... | 21256008 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17118654 | 10.1016/j.bmcl.2006.10.084 | C-C chemokine receptor type 5 | 2 |
| 21256008 | 10.1016/j.bmcl.2010.12.109 | C-C chemokine receptor type 5 | 2 |
| 17118654 | 10.1016/j.bmcl.2006.10.084 | Rattus norvegicus | 1 |
| 21256008 | 10.1016/j.bmcl.2010.12.109 | Cytochrome P450 2C9 | 1 |
| 21256008 | 10.1016/j.bmcl.2010.12.109 | Cytochrome P450 2D6 | 1 |
| 21256008 | 10.1016/j.bmcl.2010.12.109 | Cytochrome P450 3A4 | 1 |
| 21658961 | 10.1016/j.bmc.2011.05.022 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine