Compound Detail
CHEMBL4163369
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4163369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKHFXUKOWLZXHX-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
412.6
MW (Da)
3.92
ALogP
6
HBA
1
HBD
49.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.41
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 6.03 | 6.03 | 929.0 | 1 |
| MCF-10A CHEMBL614321 | EC50 | 4.41 | 4.4 | 39200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr ... | 29953809 |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 929.0 | nM | 6.03 | Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substr... | 29953809 |
| MCF-10A | EC50 | = | 39200.0 | nM | 4.41 | Antitumor activity against human spontaneously immortalized wild type MCF-10A ce... | 34878770 |
| MCF-10A | EC50 | = | 41100.0 | nM | 4.39 | Antitumor activity against human spontaneously immortalized CDH-/- MCF10A cells ... | 34878770 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34878770 | 10.1021/acs.jmedchem.1c01609 | MCF-10A | 2 |
| 29953809 | 10.1021/acs.jmedchem.7b01926 | Histone-lysine N-methyltransferase EHMT2 | 1 |
| 29953809 | 10.1021/acs.jmedchem.7b01926 | DNA (cytosine-5)-methyltransferase 1 | 1 |
| 29953809 | 10.1021/acs.jmedchem.7b01926 | Unchecked | 1 |
| 34878770 | 10.1021/acs.jmedchem.1c01609 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine