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Compound Detail

CHEMBL4753023

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COc1ccc(F)c(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4753023
Phase Preclinical
Structure Type MOL
InChI Key XUWSASGEQPTUBD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
4.45
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16FN3O3
MW 389.39
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.40

Activity Summary

IC50 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ORAI1/STIM1
CHEMBL3832644
 IC50 6.44 6.44 361.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ORAI1/STIM1 IC50 = 361.0 nM 6.44 Inhibition of STIM1/Orai1 (unknown origin) expressed in HEK293 cells assessed as... 33253576

Literature References

PubMed DOI Target Context # Activities
33253576 10.1021/acs.jmedchem.0c01305 ORAI1/STIM1 5
33253576 10.1021/acs.jmedchem.0c01305 HEK293 3

Data from ChEMBL 36 via Core Engine