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Compound Detail

CHEMBL2333200

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COc1ccc(/C(=N/NC(=S)Nc2ccccc2)c2cccc(C)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2333200
Phase Preclinical
Structure Type MOL
InChI Key RKQIXIIOCDBVFE-GFMRDNFCSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
4.14
ALogP
4
HBA
2
HBD
58.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N4OS
MW 376.49
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.61

Activity Summary

IC50 2 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-N-MC
CHEMBL614163
 IC50 5.76 5.76 1750.0 1
MRC5
CHEMBL614181
 IC50 5.42 5.42 3810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-N-MC IC50 = 1750.0 nM 5.76 Antiproliferative activity against human SK-N-MC cells measured after 72 hrs at ... 23312948
MRC5 IC50 = 3810.0 nM 5.42 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