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Compound Detail

CHEMBL2323239

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O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ncc(-c2ccccc2)s1

Basic Information

ChEMBL ID CHEMBL2323239
Phase Preclinical
Structure Type MOL
InChI Key URWGOJSESILPAG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
4.74
ALogP
8
HBA
1
HBD
76.9
PSA (Ų)
0.32
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 C23H18N4O2S3
MW 478.62
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.22

Activity Summary

EC50 1 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-serine O-palmitoleoyltransferase porcupine
CHEMBL1255164
EC50 7.26 7.26 55.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 128.82 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 150.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 ADMET 3
23477365 10.1021/jm400159c Protein-serine O-palmitoleoyltransferase porcupine 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine