Compound Detail
CHEMBL4460029
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Basic Information
| ChEMBL ID | CHEMBL4460029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVALMMCIOLXHDM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
449.4
MW (Da)
5.02
ALogP
4
HBA
1
HBD
64.0
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Short transient receptor potential channel 3 CHEMBL2417348 | IC50 | 6.14 | 6.14 | 720.0 | 1 |
| ORAI1/STIM1 CHEMBL3832645 | IC50 | 4.88 | 4.88 | 13080.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Short transient receptor potential channel 3 | IC50 | = | 720.0 | nM | 6.14 | Inhibition of YFP-tagged TRPC3 (unknown origin) expressed in HEK293 cells assess... | 30943030 |
| ORAI1/STIM1 | IC50 | = | 13080.0 | nM | 4.88 | Inhibition of ORAI/STIM1 in thapsigargin treated rat RBL2H3 cells assessed as re... | 30943030 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | HEK-293T | 8 |
| - | 10.6019/CHEMBL5303304 | U2OS | 8 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 6 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL5665443 | DNA-3-methyladenine glycosylase | 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 | Endonuclease 8-like 1 | 1 |
| - | 10.6019/CHEMBL5665443 | Adenine DNA glycosylase | 1 |
| 30943030 | 10.1021/acs.jmedchem.8b01954 | Short transient receptor potential channel 3 | 1 |
| - | 10.6019/CHEMBL5665443 | Methyl-CpG-binding domain protein 4 | 1 |
| - | 10.6019/EOS300033 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 30943030 | 10.1021/acs.jmedchem.8b01954 | ORAI1/STIM1 | 1 |
Data from ChEMBL 36 via Core Engine