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Compound Detail

CHEMBL2322623

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O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2cncnc2)cn1

Basic Information

ChEMBL ID CHEMBL2322623
Phase Preclinical
Structure Type MOL
InChI Key OKZCLTDWJOIUIF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
3.46
ALogP
9
HBA
1
HBD
102.7
PSA (Ų)
0.33
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 C23H18N6O2S2
MW 474.57
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -2.22

Activity Summary

EC50 1 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-serine O-palmitoleoyltransferase porcupine
CHEMBL1255164
EC50 8.26 8.26 5.5 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

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

Data from ChEMBL 36 via Core Engine