Compound Detail
CHEMBL405259
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Basic Information
| ChEMBL ID | CHEMBL405259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSCBVJDZICZHJY-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
231.3
MW (Da)
1.42
ALogP
5
HBA
2
HBD
89.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Methylated-DNA--protein-cysteine methyltransferase CHEMBL2864 | IC50 | 6.7 | 6.555 | 200.0 | 2 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 4.72 | 4.72 | 19000.0 | 2 |
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Methylated-DNA--protein-cysteine methyltransferase | IC50 | = | 200.0 | nM | 6.7 | concentration required to reduce AGT activity to 50% of control rate in intact H... | 11063604 |
| Methylated-DNA--protein-cysteine methyltransferase | IC50 | = | 390.0 | nM | 6.41 | Inhibition of AGT activity to 50% of control rate in HT-29 cell extract | 11063604 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of starfish oocyte (Marthasteria glacialis) Cyclin-dependent kinase 1... | 12139449 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of CDK1/Cyclin B | 18271520 |
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 31000.0 | nM | 4.51 | Inhibition of human Cyclin-dependent kinase 2-cyclin A | 12139449 |
| Unchecked | IC50 | = | 31000.0 | nM | 4.51 | Inhibition of CDK2/Cyclin A | 18271520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11063604 | 10.1021/jm000961o | Methylated-DNA--protein-cysteine methyltransferase | 8 |
| 12139449 | 10.1021/jm020056z | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 12139449 | 10.1021/jm020056z | Cyclin-dependent kinase 2/cyclin A | 1 |
| 18271520 | 10.1021/jm070654j | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 18271520 | 10.1021/jm070654j | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine