Compound Detail
CHEMBL2324631
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Basic Information
| ChEMBL ID | CHEMBL2324631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKXJGWKMBNXSOB-NSHDSACASA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
2.26
ALogP
5
HBA
1
HBD
88.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.15 | 6.15 | 702.3 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.96 | 5.96 | 1089.9 | 1 |
| A549 CHEMBL392 | IC50 | 5.83 | 5.83 | 1495.1 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.81 | 5.81 | 1564.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.78 | 5.78 | 1668.3 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.42 | 5.42 | 3756.4 | 1 |
| WI-38 CHEMBL614391 | IC50 | 5.33 | 5.33 | 4663.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 702.3 | nM | 6.15 | Cytotoxicity against human MCF7 cells after 96 hrs by MTT assay | 23514599 |
| A-431 | IC50 | = | 1089.9 | nM | 5.96 | Cytotoxicity against human A431 cells after 96 hrs by MTT assay | 23514599 |
| A549 | IC50 | = | 1495.1 | nM | 5.83 | Cytotoxicity against human A549 cells after 96 hrs by MTT assay | 23514599 |
| MIA PaCa-2 | IC50 | = | 1564.0 | nM | 5.81 | Cytotoxicity against human MIAPaCa2 cells after 96 hrs by MTT assay | 23514599 |
| MDA-MB-231 | IC50 | = | 1668.3 | nM | 5.78 | Cytotoxicity against human MDA-MB-231 cells after 96 hrs by MTT assay | 23514599 |
| A2780 | IC50 | = | 3756.4 | nM | 5.42 | Cytotoxicity against human A2780 cells after 96 hrs by MTT assay | 23514599 |
| WI-38 | IC50 | = | 4663.1 | nM | 5.33 | 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