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Compound Detail

CHEMBL3936691

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COc1ccccc1-c1c(-c2ccncc2)nnn1CC(=O)Nc1ccc(-c2ccccc2)cn1

Basic Information

ChEMBL ID CHEMBL3936691
Phase Preclinical
Structure Type MOL
InChI Key AYDJIXJDJWBLKC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
4.72
ALogP
7
HBA
1
HBD
94.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22N6O2
MW 462.51
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.46

Activity Summary

EC50 1 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-serine O-palmitoleoyltransferase porcupine
CHEMBL1255164
EC50 8.05 8.05 9.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
27876319 10.1016/j.bmcl.2016.11.012 Protein-serine O-palmitoleoyltransferase porcupine 1

Data from ChEMBL 36 via Core Engine