Compound Detail
CHEMBL5590333
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O=C([C@H]1CCN1S(=O)(=O)c1ccc(N2CCC(F)(F)C2)c(-c2cc3ccccc3[nH]2)c1)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL5590333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVQXXKKPIRCCIU-XMMPIXPASA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
3.30
ALogP
5
HBA
1
HBD
86.0
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.21
IC50 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.21 | 6.21 | 615.0 | 1 |
| Hepatocyte CHEMBL613690 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3480.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 615.0 | nM | 6.21 | Inhibition of STT3A/STT3B mediated N-linked glycosylation in human H1-HeLa cells... | 39136957 |
| Hepatocyte | IC50 | = | 2500.0 | nM | 5.6 | Cytotoxicity against human Hepatocyte cultured as 3D spheroids incubated for 14 ... | 39136957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39136957 | 10.1021/acs.jmedchem.4c01402 | ADMET | 3 |
| 39136957 | 10.1021/acs.jmedchem.4c01402 | Unchecked | 1 |
| 39136957 | 10.1021/acs.jmedchem.4c01402 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine