Compound Detail
CHEMBL1813433
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CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(S(N)(=O)=O)cc3)cc1)CC2.Cl
Basic Information
| ChEMBL ID | CHEMBL1813433 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZZFGBQSAXBDFB-PQQSRXGVSA-N |
| Parent Compound | CHEMBL1851690 |
| Active Moiety | CHEMBL1851690 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
612.8
MW (Da)
3.53
ALogP
7
HBA
3
HBD
142.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 5.46 | 4.89 | 3500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 3500.0 | nM | 5.46 | Antagonist activity against human CCR5 receptor assessed as inhibition of HIV1 g... | 21658961 |
| C-C chemokine receptor type 5 | IC50 | = | 48000.0 | nM | 4.32 | 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 | Liver microsomes | 2 |
| 21658961 | 10.1016/j.bmc.2011.05.022 | C-C chemokine receptor type 5 | 2 |
Data from ChEMBL 36 via Core Engine