Compound Detail
CHEMBL4099197
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c1ccc(-c2ccc(CNc3ncnc4cc(OCC5CCN(CCNc6ccnc7ccccc67)CC5)ccc34)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4099197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPQPTJSUKRSGBL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
594.8
MW (Da)
7.66
ALogP
7
HBA
2
HBD
75.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 3A CHEMBL1992 | EC50 | 5.96 | 5.96 | 1100.0 | 1 |
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | EC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA (cytosine-5)-methyltransferase 3A | EC50 | = | 1100.0 | nM | 5.96 | Inhibition of human DNMT3A catalytic domain using AdoMet assessed as reduction o... | 28463515 |
| DNA (cytosine-5)-methyltransferase 1 | EC50 | = | 100000.0 | nM | 4.0 | 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 | Unchecked | 10 |
| 28463515 | 10.1021/acs.jmedchem.7b00176 | DNA (cytosine-5)-methyltransferase 3A | 3 |
| 28463515 | 10.1021/acs.jmedchem.7b00176 | DNA (cytosine-5)-methyltransferase 1 | 3 |
| 28463515 | 10.1021/acs.jmedchem.7b00176 | KG-1 | 1 |
Data from ChEMBL 36 via Core Engine