Compound Detail
CHEMBL2321905
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COC(=O)c1cc(-c2ccc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)cc2)cn1C
Basic Information
| ChEMBL ID | CHEMBL2321905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVVDVKXCZRNFHP-SANMLTNESA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
666.7
MW (Da)
5.20
ALogP
10
HBA
2
HBD
145.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 10.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 10.89 | 10.89 | 0.0 | 1 |
| A549 CHEMBL392 | IC50 | 10.25 | 10.25 | 0.1 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 10.01 | 10.01 | 0.1 | 1 |
| WI-38 CHEMBL614391 | IC50 | 6.32 | 6.32 | 473.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 0.013 | nM | 10.89 | Cytotoxicity against human A2780 cells after 96 hrs by MTT assay | 23514599 |
| A549 | IC50 | = | 0.056 | nM | 10.25 | Cytotoxicity against human A549 cells after 96 hrs by MTT assay | 23514599 |
| NON-PROTEIN TARGET | IC50 | = | 0.098 | nM | 10.01 | Cytotoxicity against human primary CLL cells after 96 hrs by annexin V/propidium... | 23514599 |
| WI-38 | IC50 | = | 473.8 | nM | 6.32 | Cytotoxicity against human WI38 cells after 96 hrs by MTT assay | 23514599 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36561066 | 10.1039/d2md00194b | Caulobacter vibrioides | 18 |
| 36561066 | 10.1039/d2md00194b | Unchecked | 4 |
| 23514599 | 10.1021/jm301882a | Unchecked | 3 |
| 23514599 | 10.1021/jm301882a | Mus musculus | 2 |
| 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