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Compound Detail

CHEMBL3633803

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C[C@H](C(=O)Nc1ccc(-c2ccsc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C

Basic Information

ChEMBL ID CHEMBL3633803
Phase Preclinical
Structure Type MOL
InChI Key IXRIVTBXLYNJMB-GFCCVEGCSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
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 2 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 9.3 9.3 0.5 1
Protein-serine O-palmitoleoyltransferase porcupine
CHEMBL1255163
IC50 5.27 5.27 5400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
26522946 10.1016/j.bmcl.2015.10.032 Protein-serine O-palmitoleoyltransferase porcupine 1
38621327 10.1016/j.ejmech.2024.116408 Unchecked 1

Data from ChEMBL 36 via Core Engine