Compound Detail
CHEMBL5207914
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C=CC(=O)N(C)c1nc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
Basic Information
| ChEMBL ID | CHEMBL5207914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHXHYOMTISDBTP-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
510.7
MW (Da)
3.94
ALogP
8
HBA
1
HBD
83.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | IC50 | 8.36 | 8.215 | 4.4 | 2 |
| PANC-1 CHEMBL614139 | IC50 | 5.08 | 5.08 | 8220.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 4.4 | nM | 8.36 | Inhibition of G9a (unknown origin) by AlphaLISA assay | 37268593 |
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 8.5 | nM | 8.07 | Inhibition of G9a (unknown origin) by AlphaLISA assay | 39008565 |
| PANC-1 | IC50 | = | 8220.0 | nM | 5.08 | Antiproliferative activity against human PANC-1 cells assessed as cell viability... | 37268593 |
| MDA-MB-231 | IC50 | = | 9600.0 | nM | 5.02 | Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... | 37268593 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35763668 | 10.1021/acs.jmedchem.2c00652 | Histone-lysine N-methyltransferase EHMT2 | 1 |
| 37268593 | 10.1021/acs.jmedchem.3c00411 | Histone-lysine N-methyltransferase EHMT2 | 1 |
| 37268593 | 10.1021/acs.jmedchem.3c00411 | MDA-MB-231 | 1 |
| 37268593 | 10.1021/acs.jmedchem.3c00411 | PANC-1 | 1 |
| 39008565 | 10.1021/acs.jmedchem.4c00640 | Histone-lysine N-methyltransferase EHMT2 | 1 |
Data from ChEMBL 36 via Core Engine