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Compound Detail

CHEMBL4102043

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Cn1c(=O)c2c(nc3n2C(C(=O)Nc2ccc(-c4nccs4)cc2)CC3)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4102043
Phase Preclinical
Structure Type MOL
InChI Key RUOXGKMKUPIYHN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
1.68
ALogP
9
HBA
1
HBD
103.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N6O3S
MW 422.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.67

Activity Summary

IC50 1 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-serine O-palmitoleoyltransferase porcupine
CHEMBL1255163
 IC50 7.38 7.38 42.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-serine O-palmitoleoyltransferase porcupine IC50 = 42.0 nM 7.38 Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 p... 28671458

Literature References

PubMed DOI Target Context # Activities
28671458 10.1021/acs.jmedchem.7b00662 Protein-serine O-palmitoleoyltransferase porcupine 1

Data from ChEMBL 36 via Core Engine