Compound Detail
CHEMBL4753998
ZEGOCRACTIN 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL4753998 |
| Name | ZEGOCRACTIN |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | QQMKTHUGOQDEIL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
4
Known Names
2
Indications
Molecular Properties
421.8
MW (Da)
4.82
ALogP
5
HBA
1
HBD
73.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Indications
Pancreatitis Pneumonia
Activity Summary
IC50 2 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ORAI1/STIM1 CHEMBL3832644 | IC50 | 6.92 | 6.92 | 119.0 | 1 |
| Protein orai-2/Stromal interaction molecule 1 CHEMBL4888450 | IC50 | 6.05 | 6.05 | 895.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ORAI1/STIM1 | IC50 | = | 119.0 | nM | 6.92 | Inhibition of Orai1/STIM1 (unknown origin) | 34843241 |
| Protein orai-2/Stromal interaction molecule 1 | IC50 | = | 895.0 | nM | 6.05 | Inhibition of Orai2/STIM1 (unknown origin) | 34843241 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5724801 | Fibroblast | 320 |
| - | 10.6019/CHEMBL5724801 | U2OS | 320 |
| - | 10.6019/CHEMBL5724801 | HEK-293T | 320 |
| - | 10.6019/CHEMBL5303304 | U2OS | 10 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 8 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 8 |
| 37140218 | 10.1021/acs.jnatprod.3c00107 | Unchecked | 2 |
| 33253576 | 10.1021/acs.jmedchem.0c01305 | HEK293 | 2 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 1 | 1 |
| - | 10.6019/CHEMBL5665443 | Uracil-DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | G/T mismatch-specific thymine DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Single-strand selective monofunctional uracil DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | N-glycosylase/DNA lyase | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease III-like protein 1 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 2 | 1 |
| - | 10.6019/CHEMBL5665443 | Adenine DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | DNA-3-methyladenine glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Methyl-CpG-binding domain protein 4 | 1 |
| 34843241 | 10.1021/acs.jmedchem.1c01403 | Protein orai-2/Stromal interaction molecule 1 | 1 |
| 34843241 | 10.1021/acs.jmedchem.1c01403 | ORAI1/STIM1 | 1 |
Data from ChEMBL 36 via Core Engine