Compound Detail
CHEMBL555013
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Basic Information
| ChEMBL ID | CHEMBL555013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYTGFBZJLDLWQG-UHFFFAOYSA-N |
3
Targets
5
Activities
4
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
151.6
MW (Da)
2.82
ALogP
0
HBA
1
HBD
15.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 4.82
EC50 1 meas. best 4.4
IC50 1 meas. best 2.82
Ki 1 meas. best 2.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 4 group A member 2 CHEMBL5002 | Kd | 4.82 | 4.82 | 15000.0 | 2 |
| Nuclear receptor subfamily 4 group A member 2 CHEMBL5002 | EC50 | 4.4 | 4.4 | 40000.0 | 1 |
| Leukotriene A-4 hydrolase CHEMBL4618 | IC50 | 2.82 | 2.82 | 1510000.0 | 1 |
| Coagulation factor VII/tissue factor CHEMBL2095194 | Ki | 2.37 | 2.37 | 4300000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor subfamily 4 group A member 2 | Kd | = | 15000.0 | nM | 4.82 | Binding affinity towards Nurr1 ligand binding domain (unknown origin) measured b... | 35797147 |
| Nuclear receptor subfamily 4 group A member 2 | Kd | = | 15000.0 | nM | 4.82 | Binding affinity to Nurr1 LBD (unknown origin) assessed as dissociation constant... | 37751901 |
| Nuclear receptor subfamily 4 group A member 2 | EC50 | = | 40000.0 | nM | 4.4 | Agonist activity at Gal4-fused human full length Nurr1 transfected in human HEK2... | 37751901 |
| Leukotriene A-4 hydrolase | IC50 | = | 1510000.0 | nM | 2.82 | Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escheri... | 19618939 |
| Coagulation factor VII/tissue factor | Ki | = | 4300000.0 | nM | 2.37 | Inhibition of human soluble tissue factor/factor VIIa expressed in Origami B (DE... | 25764119 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37751901 | 10.1021/acs.jmedchem.3c00852 | Nuclear receptor subfamily 4 group A member 2 | 6 |
| 19618939 | 10.1021/jm900259h | Leukotriene A-4 hydrolase | 2 |
| 19618939 | 10.1021/jm900259h | Blood | 1 |
| 19618939 | 10.1021/jm900259h | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 25764119 | 10.1021/jm501982k | Coagulation factor VII/tissue factor | 1 |
| 35797147 | 10.1021/acs.jmedchem.2c00585 | Nuclear receptor subfamily 4 group A member 2 | 1 |
Data from ChEMBL 36 via Core Engine