Compound Detail
CHEMBL112659
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Cc1cccc(C)c1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(I)cc3)[C@@H](C)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL112659 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYUYDSMTRQCJHP-VXKWHMMOSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
545.5
MW (Da)
5.28
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.49
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.7
IC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-87 MG CHEMBL614247 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | Ki | 7.7 | 7.7 | 20.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-87 MG | IC50 | = | 7.0 | nM | 8.15 | Inhibition of the entry of HIV-1 reporter virus (JrF1) into U-87 cells | 11585438 |
| C-C chemokine receptor type 5 | Ki | = | 20.0 | nM | 7.7 | Binding affinity towards C-C chemokine receptor type 5 | 11585438 |
| C-C chemokine receptor type 5 | Ki | = | 20.0 | nM | 7.7 | Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5) | 14521412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585438 | 10.1021/jm0155401 | C-C chemokine receptor type 5 | 1 |
| 11585438 | 10.1021/jm0155401 | U-87 MG | 1 |
| 14521412 | 10.1021/jm030265z | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine