Compound Detail
CHEMBL4172741
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CCCC(C)OC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4172741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAJXAJYMOCWUGX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
5.18
ALogP
8
HBA
1
HBD
112.1
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.36
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 | 5.36 | 5.36 | 4400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 283.33 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1246.4 | nM | Mus musculus |
| T1/2 | 1.3 | hr | Mus musculus |
| T1/2 | 1.3 | hr | Mus musculus |
| Vd | 32.0 | L.kg-1 | Mus musculus |
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 | = | 4400.0 | nM | 5.36 | Modulation of TRPC1/TRPC3/STIM1/Orai1 in HEK cells assessed as induction of stor... | 30347159 |
| Unchecked | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of SOCE channel in tBhQ-treated HEK cells assessed as reduction in ca... | 33854704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30347159 | 10.1021/acs.jmedchem.8b01512 | Mus musculus | 17 |
| 30347159 | 10.1021/acs.jmedchem.8b01512 | ADMET | 8 |
| 33854704 | 10.1021/acsmedchemlett.1c00034 | Unchecked | 3 |
| 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 |
| 33253576 | 10.1021/acs.jmedchem.0c01305 | ADMET | 1 |
| 33854704 | 10.1021/acsmedchemlett.1c00034 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine