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Compound Detail

CHEMBL3699939

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O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1)c1ccc2nccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3699939
Phase Preclinical
Structure Type MOL
InChI Key JHUUUHBVXPRICU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
4.96
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16F3N5O
MW 423.40
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.68

Activity Summary

IC50 1 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium release-activated calcium channel protein 1
CHEMBL2384891
 IC50 7.27 7.27 53.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calcium release-activated calcium channel protein 1 IC50 = 53.36 nM 7.27 Inhibition Assay: Inhibition of CRAC channels was determined following thapsigar... -

Data from ChEMBL 36 via Core Engine