Compound Detail
CHEMBL336947
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Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCCCCCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL336947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAAZBVOGWRQLMB-PNUIWMSNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
616.5
MW (Da)
1.97
ALogP
13
HBA
5
HBD
178.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Methylated-DNA--protein-cysteine methyltransferase CHEMBL2864 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Methylated-DNA--protein-cysteine methyltransferase | IC50 | = | 32.0 | nM | 7.5 | In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells | 11708909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11708909 | 10.1021/jm010006e | Methylated-DNA--protein-cysteine methyltransferase | 1 |
Data from ChEMBL 36 via Core Engine