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Compound Detail

CHEMBL4066294

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CC1CCN(c2cc(-n3cnc4c(-c5ccc(OC(F)(F)F)cc5)cccc4c3=O)ncn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066294
Phase Preclinical
Structure Type MOL
InChI Key XHHHRPRETIDWJX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

481.5
MW (Da)
4.98
ALogP
7
HBA
0
HBD
73.1
PSA (Ų)
0.41
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 C25H22F3N5O2
MW 481.48
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7700.0 nM 5.11 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