Compound Detail
CHEMBL3639964
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Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(N)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3639964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMUNPLGAVFXFJF-OYGGZRDRSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
643.8
MW (Da)
4.39
ALogP
8
HBA
3
HBD
144.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.21
Ki 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | Ki | 6.82 | 6.82 | 151.0 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 6.21 | 6.21 | 622.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | Ki | = | 151.0 | nM | 6.82 | Radioligand Binding Assay: Afterwards, the pharmacological profile of bivalent l... | - |
| C-C chemokine receptor type 5 | IC50 | = | 622.0 | nM | 6.21 | Flux Assay: Then the Ca2+ functional activity of bivalent ligand 1 was evaluated... | - |
Data from ChEMBL 36 via Core Engine