Compound Detail
CHEMBL1950960
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Basic Information
| ChEMBL ID | CHEMBL1950960 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFEZWAFSLIIAQI-CHWSQXEVSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
308.4
MW (Da)
0.83
ALogP
5
HBA
1
HBD
60.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P388 CHEMBL389 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.9 | 5.9 | 1270.0 | 1 |
| SF-268 CHEMBL613977 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.82 | 5.82 | 1520.0 | 1 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | IC50 | 4.26 | 4.26 | 55000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 58.0 | nM | 7.24 | Cytotoxicity against mouse P388 cells after 96 hrs by MTT assay | 22148349 |
| MCF7 | IC50 | = | 680.0 | nM | 6.17 | Cytotoxicity against human MCF7 cells assessed as reduction in cell growth incub... | 38181652 |
| NCI-H460 | IC50 | = | 1270.0 | nM | 5.9 | Cytotoxicity against human NCI-H460 cells assessed as reduction in cell growth i... | 38181652 |
| SF-268 | IC50 | = | 1350.0 | nM | 5.87 | Cytotoxicity against human SF-268 cells assessed as reduction in cell growth inc... | 38181652 |
| HepG2 | IC50 | = | 1520.0 | nM | 5.82 | Cytotoxicity against human HepG2 cells assessed as reduction in cell growth incu... | 38181652 |
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 55000.0 | nM | 4.26 | Inhibition of HMT-G9a using S-adenosylmethionine and biotinylated H3 peptide aft... | 22148349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22148349 | 10.1021/np200740e | P388 | 1 |
| 22148349 | 10.1021/np200740e | Histone-lysine N-methyltransferase EHMT2 | 1 |
| 22148349 | 10.1021/np200740e | Histone-lysine N-methyltransferase SETD7 | 1 |
| 38181652 | 10.1016/j.ejmech.2023.116081 | SF-268 | 1 |
| 38181652 | 10.1016/j.ejmech.2023.116081 | MCF7 | 1 |
| 38181652 | 10.1016/j.ejmech.2023.116081 | NCI-H460 | 1 |
| 38181652 | 10.1016/j.ejmech.2023.116081 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine