Compound Detail
CHEMBL2324629
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COC(=O)c1nc(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 | CHEMBL2324629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAOAPHBWRTZMGJ-NDEPHWFRSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
789.9
MW (Da)
5.18
ALogP
13
HBA
3
HBD
192.4
PSA (Ų)
0.11
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 10.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 10.82 | 10.82 | 0.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 10.43 | 10.43 | 0.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 10.19 | 10.19 | 0.1 | 1 |
| MCF7 CHEMBL387 | IC50 | 10.12 | 10.12 | 0.1 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 9.6 | 9.6 | 0.2 | 1 |
| A549 CHEMBL392 | IC50 | 9.35 | 9.35 | 0.5 | 1 |
| WI-38 CHEMBL614391 | IC50 | 7.18 | 7.18 | 65.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 0.015 | nM | 10.82 | Cytotoxicity against human MDA-MB-231 cells after 96 hrs by MTT assay | 23514599 |
| NON-PROTEIN TARGET | IC50 | = | 0.037 | nM | 10.43 | Cytotoxicity against human primary CLL cells after 96 hrs by annexin V/propidium... | 23514599 |
| A-431 | IC50 | = | 0.064 | nM | 10.19 | Cytotoxicity against human A431 cells after 96 hrs by MTT assay | 23514599 |
| MCF7 | IC50 | = | 0.075 | nM | 10.12 | Cytotoxicity against human MCF7 cells after 96 hrs by MTT assay | 23514599 |
| MIA PaCa-2 | IC50 | = | 0.25 | nM | 9.6 | Cytotoxicity against human MIAPaCa2 cells after 96 hrs by MTT assay | 23514599 |
| A549 | IC50 | = | 0.45 | nM | 9.35 | Cytotoxicity against human A549 cells after 96 hrs by MTT assay | 23514599 |
| WI-38 | IC50 | = | 65.6 | nM | 7.18 | 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