Compound Detail
CHEMBL5268498
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CS(=O)(=O)NCCc1cc2cc(CN3CCOCC3)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)cn1c23
Basic Information
| ChEMBL ID | CHEMBL5268498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FASPQDLKJPEPPW-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
557.1
MW (Da)
2.40
ALogP
7
HBA
2
HBD
109.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.32
EC50 1 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 6.07 | 6.07 | 850.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 480.0 | nM | 6.32 | Inhibition of HCMV DNA polymerase incubated for 10 mins in presence of dNTP by f... | 37037115 |
| Human betaherpesvirus 5 | EC50 | = | 850.0 | nM | 6.07 | Antiviral activity against HCMV US3-6-EGFP-HCMV-AD169 infected in MRC5 cells ass... | 37037115 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of hERG expressed in CHO cells by automated patch clamp method | 37037115 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37037115 | 10.1016/j.bmc.2023.117276 | ADMET | 2 |
| 37037115 | 10.1016/j.bmc.2023.117276 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 37037115 | 10.1016/j.bmc.2023.117276 | Human betaherpesvirus 5 | 1 |
| 37037115 | 10.1016/j.bmc.2023.117276 | MRC5 | 1 |
| 37037115 | 10.1016/j.bmc.2023.117276 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine