Compound Detail
CHEMBL1162148
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Basic Information
| ChEMBL ID | CHEMBL1162148 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSCNMFDFYJUPEF-OWOJBTEDSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
3.82
ALogP
8
HBA
2
HBD
133.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.28
EC50 1 meas. best 6.0
Kd 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cell cycle checkpoint protein RAD1 CHEMBL3309116 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Cell cycle checkpoint protein RAD1 CHEMBL3309116 | Kd | 5.7 | 5.7 | 2000.0 | 1 |
| P2Y purinoceptor 6 CHEMBL4714 | IC50 | 5.28 | 5.28 | 5200.0 | 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 |
|---|---|---|---|---|---|---|---|
| Cell cycle checkpoint protein RAD1 | EC50 | = | 1000.0 | nM | 6.0 | Inhibition of RAD1 (unknown origin) binding to ssDNA | 24856061 |
| Cell cycle checkpoint protein RAD1 | Kd | = | 2000.0 | nM | 5.7 | Binding affinity to RAD1 (unknown origin) by surface plasmon resonance method | 24856061 |
| P2Y purinoceptor 6 | IC50 | = | 5200.0 | nM | 5.28 | Antagonist activity at P2Y6R (unknown origin) | 37078976 |
| Unchecked | IC50 | = | 31000.0 | nM | 4.51 | Inhibition of erythrocyte anion transport protein | 18078758 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18407564 | 10.1002/ps.1591 | Caenorhabditis elegans | 9 |
| 18407564 | 10.1002/ps.1591 | Meloidogyne incognita | 8 |
| 24856061 | 10.1016/j.bmcl.2014.04.088 | Cell cycle checkpoint protein RAD1 | 2 |
| 18078758 | 10.1016/j.bmc.2007.11.005 | Unchecked | 1 |
| 18407564 | 10.1002/ps.1591 | Heterorhabditis bacteriophora | 1 |
| 37078976 | 10.1021/acs.jmedchem.3c00210 | P2Y purinoceptor 6 | 1 |
Data from ChEMBL 36 via Core Engine