Compound Detail
CHEMBL5598241
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COCCNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL5598241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDKJCWYOQNQBJP-FVUUGDKNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
464.4
MW (Da)
3.98
ALogP
5
HBA
2
HBD
89.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inositol hexakisphosphate kinase 1 CHEMBL4523418 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inositol hexakisphosphate kinase 1 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 min... | 39096294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39096294 | 10.1021/acs.jmedchem.4c00190 | ADMET | 7 |
| 39096294 | 10.1021/acs.jmedchem.4c00190 | Inositol hexakisphosphate kinase 1 | 1 |
| 39096294 | 10.1021/acs.jmedchem.4c00190 | Brain | 1 |
Data from ChEMBL 36 via Core Engine