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Compound Detail

CHEMBL4162723

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CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162723
Phase Preclinical
Structure Type MOL
InChI Key ZGWMHBNCDPRDCJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

471.4
MW (Da)
4.01
ALogP
8
HBA
1
HBD
112.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16F3N5O4
MW 471.40
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.74

Activity Summary

IC50 3 meas. best 6.22

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 6.22 6.22 600.0 1
Unchecked
CHEMBL612545
 IC50 6.22 6.22 600.0 1
Stromal interaction molecule 1 & 2/Calcium release-activated calcium channel protein 1
CHEMBL4296084
 IC50 5.31 5.31 4900.0 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 = 600.0 nM 6.22 Modulation of TRPC1/TRPC3/STIM1/Orai1 in HEK cells assessed as induction of stor... 30347159
Unchecked IC50 = 600.0 nM 6.22 Induction of store-operated calcium entry in human Jurkat cells assessed as indu... 30347159
Stromal interaction molecule 1 & 2/Calcium release-activated calcium channel protein 1 IC50 = 4900.0 nM 5.31 Inhibition of STIM1/STIM2/Orai1 (unknown origin) expressed in mouse BV2 cells as... 30347159

Literature References

PubMed DOI Target Context # Activities
30347159 10.1021/acs.jmedchem.8b01512 Unchecked 4
30347159 10.1021/acs.jmedchem.8b01512 Stromal interaction molecule 1 & 2/Calcium release-activated calcium channel protein 1 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 3
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 ADMET 2
30347159 10.1021/acs.jmedchem.8b01512 ORAI1/STIM1 1

Data from ChEMBL 36 via Core Engine