Compound Detail
CHEMBL1213903
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Basic Information
| ChEMBL ID | CHEMBL1213903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILCODGITBOXMED-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
511.7
MW (Da)
3.15
ALogP
9
HBA
1
HBD
69.2
PSA (Ų)
0.51
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.66
EC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | IC50 | 5.66 | 5.24 | 2200.0 | 3 |
| MDA-MB-231 CHEMBL400 | EC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 aft... | 21780790 |
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 8000.0 | nM | 5.1 | Activity at methyl transferase activity G9a by enzyme coupled S-adenocylehomocys... | 20614940 |
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of methyl transferase activity of G9a assessed as inhibition of H3K9 ... | 20614940 |
| MDA-MB-231 | EC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against human MDA-MB-231 cells assessed as cell viability after 48 ... | 21780790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20614940 | 10.1021/jm100478y | Histone-lysine N-methyltransferase EHMT2 | 2 |
| 21780790 | 10.1021/jm200903z | Histone-lysine N-methyltransferase EHMT2 | 2 |
| 21780790 | 10.1021/jm200903z | MDA-MB-231 | 1 |
| 29308121 | 10.1039/C7MD00052A | Plasmodium falciparum | 1 |
| 29308121 | 10.1039/C7MD00052A | HepG2 | 1 |
| 29308121 | 10.1039/C7MD00052A | Unchecked | 1 |
| 29308121 | 10.1039/C7MD00052A | Histone-lysine N-methyltransferase EHMT2 | 1 |
Data from ChEMBL 36 via Core Engine