Compound Detail
CHEMBL271673
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Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL271673 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KINIBOSGQKLOIT-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1206416 |
| Active Moiety | CHEMBL1206416 |
9
Targets
12
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
428.9
MW (Da)
3.69
ALogP
6
HBA
3
HBD
126.6
PSA (Ų)
0.34
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.0
Ki 6 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.0 | 5.73 | 990.0 | 2 |
| P2Y purinoceptor 4 CHEMBL2123 | IC50 | 5.52 | 5.52 | 3030.0 | 1 |
| 5'-nucleotidase CHEMBL1075214 | Ki | 5.32 | 5.32 | 4810.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | IC50 | 5.28 | 5.28 | 5310.0 | 1 |
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 5.13 | 5.13 | 7350.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.91 | 4.85 | 12400.0 | 2 |
| Ectonucleoside triphosphate diphosphohydrolase 1 CHEMBL2767 | Ki | 4.8 | 4.8 | 15700.0 | 1 |
| Ectonucleoside triphosphate diphosphohydrolase 2 CHEMBL3300 | Ki | 4.75 | 4.75 | 18000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.75 | 4.75 | 17600.0 | 1 |
| P2Y purinoceptor 2 CHEMBL1075298 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19463000 | 10.1021/jm9003297 | NON-PROTEIN TARGET | 6 |
| 27522579 | 10.1016/j.bmc.2016.07.027 | Unchecked | 3 |
| 36701569 | 10.1021/acs.jmedchem.2c01731 | Cyclin-dependent kinase 2 | 3 |
| 18006312 | 10.1016/j.bmcl.2007.10.082 | P2Y purinoceptor 2 | 2 |
| 19463000 | 10.1021/jm9003297 | P2Y purinoceptor 12 | 1 |
| 20146483 | 10.1021/jm901851t | 5'-nucleotidase | 1 |
| 28306255 | 10.1021/acs.jmedchem.7b00030 | P2Y purinoceptor 4 | 1 |
| 32786396 | 10.1021/acs.jmedchem.0c01044 | Ectonucleoside triphosphate diphosphohydrolase 1 | 1 |
| 32786396 | 10.1021/acs.jmedchem.0c01044 | Ectonucleoside triphosphate diphosphohydrolase 2 | 1 |
| 32786396 | 10.1021/acs.jmedchem.0c01044 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine