Compound Detail
CHEMBL4076088
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COc1cc2nccc(NCCN3CCC(COc4ccc5c(NCCCc6ccccc6)ncnc5c4)CC3)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL4076088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRQFLTMEMQDPGD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
606.8
MW (Da)
6.44
ALogP
9
HBA
2
HBD
93.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 3A CHEMBL1992 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | EC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 3A | EC50 | = | 1400.0 | nM | 5.85 | Inhibition of human DNMT3A catalytic domain using AdoMet assessed as reduction o... | 28463515 |
| DNA (cytosine-5)-methyltransferase 1 | EC50 | = | 30000.0 | nM | 4.52 | Inhibition of full length His-tagged human DNMT1 using SAM/[methyl-3H]SAM assess... | 28463515 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28463515 | 10.1021/acs.jmedchem.7b00176 | DNA (cytosine-5)-methyltransferase 3A | 3 |
| 28463515 | 10.1021/acs.jmedchem.7b00176 | DNA (cytosine-5)-methyltransferase 1 | 3 |
Data from ChEMBL 36 via Core Engine