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Compound Detail

CHEMBL4074940

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O=c1c2cccc(-c3ccc(OC(F)(F)F)cc3)c2ncn1-c1ccc(N2CCOCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4074940
Phase Preclinical
Structure Type MOL
InChI Key DGWXFRXOBAXBFJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

467.4
MW (Da)
4.79
ALogP
6
HBA
0
HBD
56.6
PSA (Ų)
0.43
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 C25H20F3N3O3
MW 467.45
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.16

Activity Summary

IC50 1 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.34 5.34 4520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4520.0 nM 5.34 Inhibition of hedgehog signaling pathway in mouse NIH/3T3 cells measured after 2... 27810591

Literature References

PubMed DOI Target Context # Activities
27810591 10.1016/j.ejmech.2016.10.040 NIH3T3 1
27810591 10.1016/j.ejmech.2016.10.040 Unchecked 1

Data from ChEMBL 36 via Core Engine