Compound Detail
CHEMBL112299
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Cc1cccc(O)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(S(C)(=O)=O)cc3)[C@@H](C)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL112299 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCQTZTFWQIEXHS-VXKWHMMOSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
513.7
MW (Da)
3.87
ALogP
6
HBA
1
HBD
81.2
PSA (Ų)
0.65
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.82
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-87 MG CHEMBL614247 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | Ki | 7.82 | 7.82 | 15.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 384.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-87 MG | IC50 | = | 4.0 | nM | 8.4 | Inhibition of the entry of HIV-1 reporter virus (ADA) into U-87 cells | 11585438 |
| C-C chemokine receptor type 5 | Ki | = | 15.0 | nM | 7.82 | Binding affinity towards C-C chemokine receptor type 5 | 11585438 |
| C-C chemokine receptor type 5 | Ki | = | 15.0 | nM | 7.82 | 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 |
| 11585438 | 10.1021/jm0155401 | Rattus norvegicus | 1 |
| 14521412 | 10.1021/jm030265z | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine