Compound Detail
CHEMBL5174200
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@H]1CN2CC[C@H]1C[C@H]2[C@@H](Nc1c(NCc2ccccc2)c(=O)c1=O)c1ccnc2ccc(OC)cc12
Basic Information
| ChEMBL ID | CHEMBL5174200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APNZAZCYFHVTSG-YDNHHRFVSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
4.73
ALogP
7
HBA
2
HBD
83.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MES-SA CHEMBL614343 | IC50 | 5.51 | 5.46 | 3100.0 | 2 |
| MES-SA/Dx5 CHEMBL613827 | IC50 | 5.47 | 5.075 | 3400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MES-SA | IC50 | = | 3100.0 | nM | 5.51 | Cytotoxicity against human MES-SA cells assessed as cell growth inhibition incub... | 35640378 |
| MES-SA/Dx5 | IC50 | = | 3400.0 | nM | 5.47 | Cytotoxicity against multidrug resistance human MES-SA/Dx5 cells assessed as cel... | 35640378 |
| MES-SA | IC50 | = | 3900.0 | nM | 5.41 | Cytotoxicity against human MES-SA cells assessed as cell growth inhibition incub... | 35640378 |
| MES-SA/Dx5 | IC50 | = | 21000.0 | nM | 4.68 | Cytotoxicity against multidrug resistance human MES-SA/Dx5 cells assessed as cel... | 35640378 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35640378 | 10.1016/j.bmc.2022.116855 | MES-SA/Dx5 | 4 |
| 35640378 | 10.1016/j.bmc.2022.116855 | MES-SA | 3 |
| 35640378 | 10.1016/j.bmc.2022.116855 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine