Compound Detail
CHEMBL1813449
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CCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.Cl
Basic Information
| ChEMBL ID | CHEMBL1813449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNAGOPQVBGMMDV-PQQSRXGVSA-N |
| Parent Compound | CHEMBL1852754 |
| Active Moiety | CHEMBL1852754 |
1
Targets
2
Activities
1
Assay Types
5
PK Parameters
2
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
3.85
ALogP
6
HBA
3
HBD
111.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 4.68 | 4.615 | 21000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1373.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 35.9 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 11.2 | % | Rattus norvegicus |
| T1/2 | 0.72 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | 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 | = | 21000.0 | nM | 4.68 | Antagonist activity against human CCR5 receptor assessed as inhibition of HIV1 g... | 21658961 |
| C-C chemokine receptor type 5 | IC50 | = | 28000.0 | nM | 4.55 | Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition ... | 21658961 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21658961 | 10.1016/j.bmc.2011.05.022 | Rattus norvegicus | 8 |
| 21658961 | 10.1016/j.bmc.2011.05.022 | C-C chemokine receptor type 5 | 2 |
Data from ChEMBL 36 via Core Engine