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Compound Detail

CHEMBL5281036

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COc1ccccc1-n1nc(C(=O)NCC(=O)Nc2nc3ccc(C)cc3s2)c2c(c1=O)SCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5281036
Phase Preclinical
Structure Type MOL
InChI Key LYPLBLCMGPRJHV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

507.6
MW (Da)
3.18
ALogP
9
HBA
2
HBD
115.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N5O4S2
MW 507.60
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -2.13

Activity Summary

IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 40.0 nM 7.4 Inhibition of Wnt/beta-catenin signaling pathway in mouse L Wnt-3A cells harbour... 33445154

Literature References

PubMed DOI Target Context # Activities
33445154 10.1016/j.ejmech.2020.113149 Unchecked 1

Data from ChEMBL 36 via Core Engine