Compound Detail
CHEMBL5088162
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)c1noc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(S(=O)(=O)C5CCC5)cc4)C3)CC2)n1
Basic Information
| ChEMBL ID | CHEMBL5088162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZNMPLSGMXGEJY-LJQANCHMSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
565.7
MW (Da)
2.27
ALogP
9
HBA
0
HBD
134.0
PSA (Ų)
0.50
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.8 | 7.585 | 16.0 | 2 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 7.7 | 7.43 | 20.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 16.0 | nM | 7.8 | Inhibition of oxidative phosphorylation complex I in human MIA PaCa-2 cells asse... | 34982568 |
| MIA PaCa-2 | IC50 | = | 20.0 | nM | 7.7 | Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... | 34982568 |
| Unchecked | IC50 | = | 42.6 | nM | 7.37 | Inhibition of oxidative phosphorylation in human MIA PaCa-2 cells assessed as re... | 34982568 |
| MIA PaCa-2 | IC50 | = | 70.0 | nM | 7.16 | Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... | 34982568 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34982568 | 10.1021/acs.jmedchem.1c01509 | MIA PaCa-2 | 4 |
| 34982568 | 10.1021/acs.jmedchem.1c01509 | Unchecked | 3 |
| 34982568 | 10.1021/acs.jmedchem.1c01509 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine