Compound Detail
CHEMBL2324628
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COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc(NC(=O)CCCOc5cc6c(cc5OC)C(=O)N5CCC[C@H]5C=N6)cc4)cn3C)cn2C)cn1C
Basic Information
| ChEMBL ID | CHEMBL2324628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWNHUZFYXNCMKX-PMERELPUSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
788.9
MW (Da)
5.79
ALogP
12
HBA
3
HBD
179.5
PSA (Ų)
0.10
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 9.62 | 9.62 | 0.2 | 1 |
| MCF7 CHEMBL387 | IC50 | 9.51 | 9.51 | 0.3 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 9.51 | 9.51 | 0.3 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 9.23 | 9.23 | 0.6 | 1 |
| A-431 CHEMBL614069 | IC50 | 9.07 | 9.07 | 0.9 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.02 | 9.02 | 1.0 | 1 |
| A549 CHEMBL392 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| WI-38 CHEMBL614391 | IC50 | 7.38 | 7.38 | 41.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 0.24 | nM | 9.62 | Cytotoxicity against human A2780 cells after 96 hrs by MTT assay | 23514599 |
| MIA PaCa-2 | IC50 | = | 0.31 | nM | 9.51 | Cytotoxicity against human MIAPaCa2 cells after 96 hrs by MTT assay | 23514599 |
| MCF7 | IC50 | = | 0.31 | nM | 9.51 | Cytotoxicity against human MCF7 cells after 96 hrs by MTT assay | 23514599 |
| MDA-MB-231 | IC50 | = | 0.59 | nM | 9.23 | Cytotoxicity against human MDA-MB-231 cells after 96 hrs by MTT assay | 23514599 |
| A-431 | IC50 | = | 0.86 | nM | 9.07 | Cytotoxicity against human A431 cells after 96 hrs by MTT assay | 23514599 |
| NON-PROTEIN TARGET | IC50 | = | 0.96 | nM | 9.02 | Cytotoxicity against human primary CLL cells after 96 hrs by annexin V/propidium... | 23514599 |
| A549 | IC50 | = | 2.3 | nM | 8.64 | Cytotoxicity against human A549 cells after 96 hrs by MTT assay | 23514599 |
| WI-38 | IC50 | = | 41.3 | nM | 7.38 | 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