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Compound Detail

CHEMBL3633801

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C[C@@H](C(=O)Nc1ccc(-c2ccsc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3633801
Phase Preclinical
Structure Type MOL
InChI Key IXRIVTBXLYNJMB-LBPRGKRZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
2.36
ALogP
8
HBA
1
HBD
90.9
PSA (Ų)
0.56
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 C20H19N5O3S
MW 409.47
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.87

Activity Summary

IC50 1 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-serine O-palmitoleoyltransferase porcupine
CHEMBL1255163
 IC50 9.3 9.3 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-serine O-palmitoleoyltransferase porcupine IC50 = 0.5 nM 9.3 Inhibition of porcupine in human HEK293 cells assessed as reduction in Wnt secre... 26522946

Literature References

PubMed DOI Target Context # Activities
26522946 10.1016/j.bmcl.2015.10.032 Protein-serine O-palmitoleoyltransferase porcupine 2

Data from ChEMBL 36 via Core Engine