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Compound Detail

CHEMBL2333194

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COc1ccc(/C(=N/NC(=S)Nc2ccccc2)c2cccc(C)n2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2333194
Phase Preclinical
Structure Type MOL
InChI Key DDZROPBAIAARSI-DAFNUICNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
4.15
ALogP
5
HBA
2
HBD
67.8
PSA (Ų)
0.36
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 C22H22N4O2S
MW 406.51
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.42

Activity Summary

IC50 2 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-N-MC
CHEMBL614163
 IC50 6.21 6.21 620.0 1
MRC5
CHEMBL614181
 IC50 5.68 5.68 2110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-N-MC IC50 = 620.0 nM 6.21 Antiproliferative activity against human SK-N-MC cells measured after 72 hrs at ... 23312948
MRC5 IC50 = 2110.0 nM 5.68 Antiproliferative activity against human MRC5 cells measured after 72 hrs at 37 ... 23312948

Literature References

PubMed DOI Target Context # Activities
23312948 10.1016/j.bmcl.2012.12.044 SK-N-MC 3
23312948 10.1016/j.bmcl.2012.12.044 MRC5 1

Data from ChEMBL 36 via Core Engine