Compound Detail
CHEMBL1914906
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Basic Information
| ChEMBL ID | CHEMBL1914906 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJPXCDRESXGGAJ-DHDCSXOGSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
289.3
MW (Da)
3.62
ALogP
2
HBA
2
HBD
57.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.87 | 4.87 | 13600.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.77 | 4.77 | 17100.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.56 | 4.56 | 27700.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.43 | 4.43 | 37400.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.37 | 4.37 | 42600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 10500.0 | nM | 4.98 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 22019188 |
| HCT-116 | IC50 | = | 13600.0 | nM | 4.87 | Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay | 22019188 |
| A549 | IC50 | = | 17100.0 | nM | 4.77 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 22019188 |
| K562 | IC50 | = | 27700.0 | nM | 4.56 | Cytotoxicity against human K562 cells after 48 hrs by MTT assay | 22019188 |
| HL-60 | IC50 | = | 37400.0 | nM | 4.43 | Cytotoxicity against human HL60 cells after 48 hrs by MTT assay | 22019188 |
| ADMET | IC50 | = | 42600.0 | nM | 4.37 | Cytotoxicity against human QSG7701 cells after 48 hrs by MTT assay | 22019188 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22019188 | 10.1016/j.ejmech.2011.10.009 | HepG2 | 1 |
| 22019188 | 10.1016/j.ejmech.2011.10.009 | ADMET | 1 |
| 22019188 | 10.1016/j.ejmech.2011.10.009 | PC-3 | 1 |
| 22019188 | 10.1016/j.ejmech.2011.10.009 | K562 | 1 |
| 22019188 | 10.1016/j.ejmech.2011.10.009 | HL-60 | 1 |
| 22019188 | 10.1016/j.ejmech.2011.10.009 | HCT-116 | 1 |
| 22019188 | 10.1016/j.ejmech.2011.10.009 | A549 | 1 |
Data from ChEMBL 36 via Core Engine