Compound Detail
CHEMBL4522871
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CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C(N)=O)ccc2n1C[C@@H](O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4522871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMXJYHHOVIHSBO-HXUWFJFHSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
2.07
ALogP
6
HBA
3
HBD
131.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.85
EC50 2 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stimulator of interferon genes protein CHEMBL4523377 | IC50 | 5.85 | 5.1833 | 1400.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stimulator of interferon genes protein | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of human wild type STING | 35671593 |
| Stimulator of interferon genes protein | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of wild type human STING by SPA assay | 31820978 |
| Stimulator of interferon genes protein | IC50 | = | 14000.0 | nM | 4.85 | Displacement of [3H]-cGAMP from human STING CTD (149 to 379 residues) by competi... | 37027512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35315650 | 10.1021/acs.jmedchem.1c01795 | Unchecked | 2 |
| 35315650 | 10.1021/acs.jmedchem.1c01795 | Stimulator of interferon genes protein | 2 |
| 31820978 | 10.1021/acs.jmedchem.9b01039 | Stimulator of interferon genes protein | 1 |
| 33360799 | 10.1016/j.ejmech.2020.113113 | Stimulator of interferon genes protein | 1 |
| 35671593 | 10.1016/j.ejmech.2022.114482 | Stimulator of interferon genes protein | 1 |
| 35315650 | 10.1021/acs.jmedchem.1c01795 | THP1-Dual | 1 |
| 37027512 | 10.1021/acs.jmedchem.2c02046 | Stimulator of interferon genes protein | 1 |
| 37862818 | 10.1016/j.ejmech.2023.115834 | Stimulator of interferon genes protein | 1 |
Data from ChEMBL 36 via Core Engine