Compound Detail
CHEMBL3319099
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Basic Information
| ChEMBL ID | CHEMBL3319099 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYEWAZNHAWBOJW-JYRVWZFOSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
4.53
ALogP
7
HBA
1
HBD
110.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| COLO 205 CHEMBL614561 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| T47D CHEMBL614361 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.31 | 4.76 | 4900.0 | 3 |
| A-431 CHEMBL614069 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.45 | 4.45 | 35200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| COLO 205 | IC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity against human COLO205 cells after 24 hrs by MTT assay | 25062005 |
| T47D | IC50 | = | 3600.0 | nM | 5.44 | Cytotoxicity against human T47D cells after 24 hrs by MTT assay | 25062005 |
| NON-PROTEIN TARGET | IC50 | = | 4900.0 | nM | 5.31 | Cytotoxicity against human HCT116 cells after 24 hrs by MTT assay | 25062005 |
| A-431 | IC50 | = | 7200.0 | nM | 5.14 | Cytotoxicity against human A431 cells after 24 hrs by MTT assay | 25062005 |
| NON-PROTEIN TARGET | IC50 | = | 26400.0 | nM | 4.58 | Cytotoxicity against human PC3 cells after 24 hrs by MTT assay | 25062005 |
| A549 | IC50 | = | 35200.0 | nM | 4.45 | Cytotoxicity against human A549 cells after 24 hrs by MTT assay | 25062005 |
| NON-PROTEIN TARGET | IC50 | = | 41000.0 | nM | 4.39 | Cytotoxicity against human NCI-H322 cells after 24 hrs by MTT assay | 25062005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25062005 | 10.1016/j.ejmech.2014.07.069 | COLO 205 | 22 |
| 25062005 | 10.1016/j.ejmech.2014.07.069 | NON-PROTEIN TARGET | 3 |
| 25062005 | 10.1016/j.ejmech.2014.07.069 | T47D | 1 |
| 25062005 | 10.1016/j.ejmech.2014.07.069 | A549 | 1 |
| 25062005 | 10.1016/j.ejmech.2014.07.069 | A-431 | 1 |
Data from ChEMBL 36 via Core Engine