Compound Detail
CHEMBL5598435
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O=c1[nH]c(-c2ccc3c(c2)[C@]2(CC[C@H](Oc4ncc(Cl)cc4Cl)CC2)C(=O)N3)no1
Basic Information
| ChEMBL ID | CHEMBL5598435 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIQJWPNCMOPKFJ-KWUMSVIQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
447.3
MW (Da)
3.94
ALogP
6
HBA
2
HBD
110.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inositol hexakisphosphate kinase 1 CHEMBL4523418 | IC50 | 8.03 | 8.03 | 9.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inositol hexakisphosphate kinase 1 | IC50 | = | 9.3 | nM | 8.03 | 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