Compound Detail
CHEMBL1995706
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COc1ccc(Br)cc1/C=N/Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL1995706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHOUGAWLXXEEIN-FSJBWODESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
549.4
MW (Da)
4.31
ALogP
8
HBA
3
HBD
160.2
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 5.47 | 5.47 | 3390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 3390.0 | nM | 5.47 | PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen... | - |
Data from ChEMBL 36 via Core Engine