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Compound Detail

CHEMBL3091729

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Cc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1cccc(OC(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3091729
Phase Preclinical
Structure Type MOL
InChI Key GDVALGPARCXXIX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

492.5
MW (Da)
6.96
ALogP
5
HBA
2
HBD
76.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23F3N4O2
MW 492.50
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.44

Activity Summary

IC50 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sonic hedgehog protein
CHEMBL5387
 IC50 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sonic hedgehog protein IC50 = 1.2 nM 8.92 Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs ... 24176396

Literature References

PubMed DOI Target Context # Activities
24176396 10.1016/j.bmcl.2013.10.022 Sonic hedgehog protein 1

Data from ChEMBL 36 via Core Engine