Compound Detail
CHEMBL215032
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COC(=O)c1cc(NC(=O)c2cc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)cn2C)cn1C
Basic Information
| ChEMBL ID | CHEMBL215032 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYJUTKQNHHVYAL-FQEVSTJZSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
590.6
MW (Da)
3.53
ALogP
10
HBA
2
HBD
145.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 9.92 | 9.92 | 0.1 | 1 |
| MCF7 CHEMBL387 | IC50 | 9.49 | 9.49 | 0.3 | 1 |
| A-431 CHEMBL614069 | IC50 | 9.26 | 9.26 | 0.6 | 1 |
| A2780 CHEMBL614004 | IC50 | 9.24 | 9.24 | 0.6 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| A549 CHEMBL392 | IC50 | 8.21 | 8.21 | 6.1 | 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 |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 0.12 | nM | 9.92 | Cytotoxicity against human MDA-MB-231 cells after 96 hrs by MTT assay | 23514599 |
| MCF7 | IC50 | = | 0.32 | nM | 9.49 | Cytotoxicity against human MCF7 cells after 96 hrs by MTT assay | 23514599 |
| A-431 | IC50 | = | 0.55 | nM | 9.26 | Cytotoxicity against human A431 cells after 96 hrs by MTT assay | 23514599 |
| A2780 | IC50 | = | 0.57 | nM | 9.24 | Cytotoxicity against human A2780 cells after 96 hrs by MTT assay | 23514599 |
| NON-PROTEIN TARGET | IC50 | = | 1.3 | nM | 8.89 | Cytotoxicity against human primary CLL cells after 96 hrs by annexin V/propidium... | 23514599 |
| MIA PaCa-2 | IC50 | = | 2.4 | nM | 8.62 | Cytotoxicity against human MIAPaCa2 cells after 96 hrs by MTT assay | 23514599 |
| A549 | IC50 | = | 6.1 | nM | 8.21 | 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 |
|---|---|---|---|
| 24900228 | 10.1021/ml100131b | Nucleic Acid | 8 |
| 23514599 | 10.1021/jm301882a | Unchecked | 5 |
| 36561066 | 10.1039/d2md00194b | Unchecked | 4 |
| 21570842 | 10.1016/j.bmcl.2011.04.054 | Nucleic Acid | 4 |
| 23889553 | 10.1021/jm4001852 | Unchecked | 4 |
| 21570842 | 10.1016/j.bmcl.2011.04.054 | NON-PROTEIN TARGET | 3 |
| 16942018 | 10.1021/jm051199z | Panel NCI-60 (60 carcinoma cell lines) | 3 |
| 32515951 | 10.1021/acs.jmedchem.0c00328 | Staphylococcus aureus | 3 |
| 32515951 | 10.1021/acs.jmedchem.0c00328 | Klebsiella pneumoniae | 2 |
| 32515951 | 10.1021/acs.jmedchem.0c00328 | Acinetobacter baumannii | 2 |
| 32515951 | 10.1021/acs.jmedchem.0c00328 | Pseudomonas aeruginosa | 2 |
| 32515951 | 10.1021/acs.jmedchem.0c00328 | Enterococcus faecalis | 2 |
| 32515951 | 10.1021/acs.jmedchem.0c00328 | DNA | 2 |
| 23514599 | 10.1021/jm301882a | MDA-MB-231 | 1 |
| 23514599 | 10.1021/jm301882a | A549 | 1 |
| 23514599 | 10.1021/jm301882a | A2780 | 1 |
| 23514599 | 10.1021/jm301882a | MCF7 | 1 |
| 23514599 | 10.1021/jm301882a | NON-PROTEIN TARGET | 1 |
| 23514599 | 10.1021/jm301882a | WI-38 | 1 |
| 16942018 | 10.1021/jm051199z | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine