Compound Detail
CHEMBL4878570
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O=C(NO)C1CCN(CC(O)COC(Cn2c3ccccc3c3ccccc32)Cn2c3ccccc3c3ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL4878570 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCVYWWSLZGQEHY-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
590.7
MW (Da)
5.57
ALogP
7
HBA
3
HBD
91.9
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 3A CHEMBL1992 | IC50 | 6.03 | 6.03 | 930.0 | 2 |
| DNA (cytosine-5)-methyltransferase 3B CHEMBL6095 | IC50 | 5.88 | 5.88 | 1320.0 | 1 |
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 5.7 | 5.7 | 2020.0 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.38 | 5.38 | 4160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 3A | IC50 | = | 930.0 | nM | 6.03 | Inhibition of DNMT3A (unknown origin) using biotinylated DNA oligonucleotides as... | 32961382 |
| DNA (cytosine-5)-methyltransferase 3A | IC50 | = | 930.0 | nM | 6.03 | Inhibition of DNMT3A (unknown origin) | 39264152 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 1320.0 | nM | 5.88 | Inhibition of DNMT3B (unknown origin) | 39264152 |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 2020.0 | nM | 5.7 | Inhibition of DNMT1 (unknown origin) using poly(dI-dC)-poly(dI-dC as substrate i... | 32961382 |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 2020.0 | nM | 5.7 | Inhibition of DNMT1 (unknown origin) | 39264152 |
| Histone deacetylase 1 | IC50 | = | 4160.0 | nM | 5.38 | Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate in preincubat... | 32961382 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32961382 | 10.1016/j.ejmech.2020.112831 | DNA (cytosine-5)-methyltransferase 1 | 1 |
| 32961382 | 10.1016/j.ejmech.2020.112831 | DNA (cytosine-5)-methyltransferase 3A | 1 |
| 32961382 | 10.1016/j.ejmech.2020.112831 | Histone deacetylase 1 | 1 |
| 39264152 | 10.1021/acs.jmedchem.4c01310 | Histone deacetylase 1 | 1 |
| 39264152 | 10.1021/acs.jmedchem.4c01310 | DNA (cytosine-5)-methyltransferase 1 | 1 |
| 39264152 | 10.1021/acs.jmedchem.4c01310 | DNA (cytosine-5)-methyltransferase 3A | 1 |
| 39264152 | 10.1021/acs.jmedchem.4c01310 | DNA (cytosine-5)-methyltransferase 3B | 1 |
Data from ChEMBL 36 via Core Engine