Compound Detail
CHEMBL5596949
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CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NCC(=O)N3CCNCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL5596949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTHOTLCZYQVYSA-UZNNEEJFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
654.9
MW (Da)
3.78
ALogP
7
HBA
4
HBD
118.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Histone-lysine N-methyltransferase EZH2 CHEMBL2189110 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | IC50 | = | 100.0 | nM | 7.0 | Inhibition of recombinant human LSD1 using Histone H3 as fluorometric substrate ... | 39196854 |
| Histone-lysine N-methyltransferase EZH2 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as subs... | 39196854 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39196854 | 10.1021/acs.jmedchem.4c01250 | Lysine-specific histone demethylase 1A | 1 |
| 39196854 | 10.1021/acs.jmedchem.4c01250 | Histone-lysine N-methyltransferase EZH2 | 1 |
| 39196854 | 10.1021/acs.jmedchem.4c01250 | CWR22R | 1 |
| 39196854 | 10.1021/acs.jmedchem.4c01250 | PC-3 | 1 |
| 39196854 | 10.1021/acs.jmedchem.4c01250 | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine