Compound Detail
CHEMBL2324625
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
COC(=O)c1cc(-c2ccc(NC(=O)c3cc(-c4ccc(NC(=O)CCCOc5cc6c(cc5OC)C(=O)N5CCC[C@H]5C=N6)cc4)cn3C)cc2)cn1C
Basic Information
| ChEMBL ID | CHEMBL2324625 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMBBHEJRERQHDU-YTTGMZPUSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
742.8
MW (Da)
6.86
ALogP
10
HBA
2
HBD
145.5
PSA (Ų)
0.10
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MIA PaCa-2 CHEMBL614725 | IC50 | 9.46 | 9.46 | 0.3 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 9.34 | 9.34 | 0.5 | 1 |
| A549 CHEMBL392 | IC50 | 9.27 | 9.27 | 0.5 | 1 |
| A2780 CHEMBL614004 | IC50 | 9.25 | 9.25 | 0.6 | 1 |
| MCF7 CHEMBL387 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| A-431 CHEMBL614069 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| WI-38 CHEMBL614391 | IC50 | 6.8 | 6.8 | 158.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MIA PaCa-2 | IC50 | = | 0.35 | nM | 9.46 | Cytotoxicity against human MIAPaCa2 cells after 96 hrs by MTT assay | 23514599 |
| MDA-MB-231 | IC50 | = | 0.46 | nM | 9.34 | Cytotoxicity against human MDA-MB-231 cells after 96 hrs by MTT assay | 23514599 |
| A549 | IC50 | = | 0.54 | nM | 9.27 | Cytotoxicity against human A549 cells after 96 hrs by MTT assay | 23514599 |
| A2780 | IC50 | = | 0.56 | nM | 9.25 | Cytotoxicity against human A2780 cells after 96 hrs by MTT assay | 23514599 |
| MCF7 | IC50 | = | 0.9 | nM | 9.05 | Cytotoxicity against human MCF7 cells after 96 hrs by MTT assay | 23514599 |
| A-431 | IC50 | = | 2.91 | nM | 8.54 | Cytotoxicity against human A431 cells after 96 hrs by MTT assay | 23514599 |
| NON-PROTEIN TARGET | IC50 | = | 4.7 | nM | 8.33 | Cytotoxicity against human primary CLL cells after 96 hrs by annexin V/propidium... | 23514599 |
| WI-38 | IC50 | = | 158.7 | nM | 6.8 | Cytotoxicity against human WI38 cells after 96 hrs by MTT assay | 23514599 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23514599 | 10.1021/jm301882a | Unchecked | 3 |
| 23514599 | 10.1021/jm301882a | WI-38 | 1 |
| 23514599 | 10.1021/jm301882a | NON-PROTEIN TARGET | 1 |
| 23514599 | 10.1021/jm301882a | MIA PaCa-2 | 1 |
| 23514599 | 10.1021/jm301882a | MDA-MB-231 | 1 |
| 23514599 | 10.1021/jm301882a | MCF7 | 1 |
| 23514599 | 10.1021/jm301882a | A2780 | 1 |
| 23514599 | 10.1021/jm301882a | A549 | 1 |
| 23514599 | 10.1021/jm301882a | A-431 | 1 |
Data from ChEMBL 36 via Core Engine