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Compound Detail

CHEMBL2322628

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O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ncc(-c2ccoc2)cn1

Basic Information

ChEMBL ID CHEMBL2322628
Phase Preclinical
Structure Type MOL
InChI Key ATXBDKTTWBQMMZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
3.66
ALogP
9
HBA
1
HBD
102.9
PSA (Ų)
0.34
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17N5O3S2
MW 463.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.82

Activity Summary

EC50 1 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-serine O-palmitoleoyltransferase porcupine
CHEMBL1255164
EC50 8.82 8.82 1.5 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
23477365 10.1021/jm400159c Protein-serine O-palmitoleoyltransferase porcupine 1

Data from ChEMBL 36 via Core Engine