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Compound Detail

CHEMBL2031096

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COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2031096
Phase Preclinical
Structure Type MOL
InChI Key JGODZKZAEBQGKV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

500.0
MW (Da)
4.74
ALogP
6
HBA
3
HBD
97.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22ClN3O5S
MW 499.98
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.48

Activity Summary

IC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C3H 10T1/2
CHEMBL614531
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C3H 10T1/2 IC50 = 2500.0 nM 5.6 Inhibition of SAG-induced differentiation of mouse mesenchymal pluripotent C3H10... 22268551

Literature References

PubMed DOI Target Context # Activities
22268551 10.1021/jm2013369 Protein smoothened 2
22268551 10.1021/jm2013369 C3H 10T1/2 2

Data from ChEMBL 36 via Core Engine