Compound Detail
CHEMBL4472621
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Basic Information
| ChEMBL ID | CHEMBL4472621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMCCGRKQGHMWMG-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
3.65
ALogP
4
HBA
1
HBD
59.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.0
IC50 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 4 group A member 2 CHEMBL3879839 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Nuclear receptor subfamily 4 group A member 2 CHEMBL5002 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.07 | 5.07 | 8600.0 | 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 | EC50 | = | 1.0 | nM | 9.0 | Agonist activity at Nurr1 in mouse N2A cells harboring NBRE by luciferase report... | 30773432 |
| Nuclear receptor subfamily 4 group A member 2 | EC50 | = | 140.0 | nM | 6.85 | Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO... | 30773432 |
| Cytochrome P450 2C9 | IC50 | = | 8600.0 | nM | 5.07 | Inhibition of CYP2C9 (unknown origin) | 30773432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33289551 | 10.1021/acs.jmedchem.0c00894 | Nuclear receptor subfamily 4 group A member 2 | 12 |
| 30773432 | 10.1016/j.bmcl.2019.01.024 | ADMET | 9 |
| 30773432 | 10.1016/j.bmcl.2019.01.024 | Nuclear receptor subfamily 4 group A member 2 | 8 |
| 30773432 | 10.1016/j.bmcl.2019.01.024 | No relevant target | 3 |
| 33289551 | 10.1021/acs.jmedchem.0c00894 | Unchecked | 3 |
| 30773432 | 10.1016/j.bmcl.2019.01.024 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30773432 | 10.1016/j.bmcl.2019.01.024 | Cytochrome P450 | 1 |
| 30773432 | 10.1016/j.bmcl.2019.01.024 | Cytochrome P450 2C9 | 1 |
| 30773432 | 10.1016/j.bmcl.2019.01.024 | Cytochrome P450 2D6 | 1 |
| 30773432 | 10.1016/j.bmcl.2019.01.024 | Cytochrome P450 3A4 | 1 |
| 33289551 | 10.1021/acs.jmedchem.0c00894 | SK-N-BE(2) | 1 |
| 33289551 | 10.1021/acs.jmedchem.0c00894 | PC-12 | 1 |
| 33289551 | 10.1021/acs.jmedchem.0c00894 | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine