Compound Detail
CHEMBL4645141
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CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CCc1cccc(-c2nc3c(N)ncnc3[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL4645141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFCAZHLXPKTXBJ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
2.49
ALogP
8
HBA
3
HBD
146.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 3B CHEMBL6095 | IC50 | 5.32 | 5.21 | 4800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of human recombinant DNMT3B expressed in baculovirus infected insect ... | 32435413 |
| DNA (cytosine-5)-methyltransferase 3B | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of human recombinant DNMT3B expressed in baculovirus infected insect ... | 32435413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32435413 | 10.1021/acsmedchemlett.0c00011 | DNA (cytosine-5)-methyltransferase 3B | 2 |
Data from ChEMBL 36 via Core Engine