Compound Detail
CHEMBL5597090
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(C#N)cc3C#N)CC1)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL5597090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSAKNVWNWKQYBD-LBEPJEHYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
415.4
MW (Da)
2.79
ALogP
6
HBA
2
HBD
127.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inositol hexakisphosphate kinase 1 CHEMBL4523418 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inositol hexakisphosphate kinase 1 | IC50 | = | 16.0 | nM | 7.8 | 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 | 2 |
| 39096294 | 10.1021/acs.jmedchem.4c00190 | Inositol hexakisphosphate kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine