Compound Detail
CHEMBL4162062
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CC(C)OC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4162062 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBQFZNXXIFCCNS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
485.4
MW (Da)
4.40
ALogP
8
HBA
1
HBD
112.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 CHEMBL4296083 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 | IC50 | = | 3100.0 | nM | 5.51 | Modulation of TRPC1/TRPC3/STIM1/Orai1 in HEK cells assessed as induction of stor... | 30347159 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30347159 | 10.1021/acs.jmedchem.8b01512 | ADMET | 6 |
| 30347159 | 10.1021/acs.jmedchem.8b01512 | Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 | 2 |
| 30347159 | 10.1021/acs.jmedchem.8b01512 | Transient receptor potential cation channel subfamily V member 1 | 2 |
| 30347159 | 10.1021/acs.jmedchem.8b01512 | Transient receptor potential cation channel subfamily M member 8 | 2 |
| 30347159 | 10.1021/acs.jmedchem.8b01512 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine