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Compound Detail

CHEMBL3699938

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O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1)c1ccc2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3699938
Phase Preclinical
Structure Type MOL
InChI Key CIWBOSXDTXNQJQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
5.57
ALogP
4
HBA
1
HBD
59.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17F3N4O
MW 422.41
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.69

Activity Summary

IC50 1 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium release-activated calcium channel protein 1
CHEMBL2384891
 IC50 7.07 7.07 86.1 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 = 86.12 nM 7.07 Inhibition Assay: Inhibition of CRAC channels was determined following thapsigar... -

Data from ChEMBL 36 via Core Engine