Compound Detail
CHEMBL5575739
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O=C(NO)C1CCN(C[C@@H](O)COC(Cn2c3ccccc3c3ccccc32)Cn2c3ccccc3c3ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL5575739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCVYWWSLZGQEHY-AREMUKBSSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
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
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNMT3A2/3L complex CHEMBL3137291 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
| DNMT3B-DNMT3L complex CHEMBL3885560 | IC50 | 5.88 | 5.88 | 1320.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.73 | 5.73 | 1880.0 | 1 |
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 5.7 | 5.7 | 2020.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.41 | 5.41 | 3920.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.38 | 5.38 | 4160.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.33 | 5.33 | 4650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNMT3A2/3L complex | IC50 | = | 930.0 | nM | 6.03 | Inhibition of DNMT3A/DNMT3L (unknown origin) | 37989059 |
| DNMT3B-DNMT3L complex | IC50 | = | 1320.0 | nM | 5.88 | Inhibition of DNMT3B/3L (unknown origin) | 37989059 |
| MCF7 | IC50 | = | 1880.0 | nM | 5.73 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 37989059 |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 2020.0 | nM | 5.7 | Inhibition of DNMT1 (unknown origin) | 37989059 |
| A549 | IC50 | = | 3920.0 | nM | 5.41 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 37989059 |
| Histone deacetylase 1 | IC50 | = | 4160.0 | nM | 5.38 | Inhibition of HDAC1 (unknown origin) using ArgHisLysLys(Ac) as substrate by fluo... | 37989059 |
| MDA-MB-231 | IC50 | = | 4650.0 | nM | 5.33 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 37989059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37989059 | 10.1016/j.ejmech.2023.115938 | DNA (cytosine-5)-methyltransferase 1 | 1 |
| 37989059 | 10.1016/j.ejmech.2023.115938 | DNMT3A2/3L complex | 1 |
| 37989059 | 10.1016/j.ejmech.2023.115938 | DNMT3B-DNMT3L complex | 1 |
| 37989059 | 10.1016/j.ejmech.2023.115938 | Histone deacetylase 1 | 1 |
| 37989059 | 10.1016/j.ejmech.2023.115938 | Histone deacetylase 6 | 1 |
| 37989059 | 10.1016/j.ejmech.2023.115938 | MCF7 | 1 |
| 37989059 | 10.1016/j.ejmech.2023.115938 | A549 | 1 |
| 37989059 | 10.1016/j.ejmech.2023.115938 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine