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Compound Detail

CHEMBL1494441

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COc1ccc(-[n+]2cc(-c3ccc(OC(F)F)cc3)n3c2CCCCC3)cc1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1494441
Phase Preclinical
Structure Type MOL
InChI Key BQQOMHYXULQMDI-UHFFFAOYSA-M
Parent Compound CHEMBL1622597
Active Moiety CHEMBL1622597
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
4.77
ALogP
3
HBA
0
HBD
27.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23BrF2N2O2
MW 465.34
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.98

Activity Summary

IC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Zinc finger protein GLI1
CHEMBL5007
 IC50 5.64 5.64 2290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Zinc finger protein GLI1 IC50 = 2290.0 nM 5.64 PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SU... -

Data from ChEMBL 36 via Core Engine