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Compound Detail

CHEMBL3731997

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Fc1cc(F)c(CNc2ccc(Oc3cc(C(F)(F)F)ccc3C(F)(F)F)cn2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3731997
Phase Preclinical
Structure Type MOL
InChI Key DPSCVABMFPBXTR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

466.3
MW (Da)
6.94
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H11F9N2O
MW 466.30
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium release-activated calcium channel protein 1
CHEMBL3721308
 IC50 6.22 6.22 600.0 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 = 600.0 nM 6.22 Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level ... -

Data from ChEMBL 36 via Core Engine