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Compound Detail

CHEMBL2333199

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

Basic Information

ChEMBL ID CHEMBL2333199
Phase Preclinical
Structure Type MOL
InChI Key ZMEUMMLEJDIGCI-MNDPQUGUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
2.59
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N4OS
MW 328.44
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-N-MC
CHEMBL614163
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-N-MC IC50 = 2200.0 nM 5.66 Antiproliferative activity against human SK-N-MC cells measured after 72 hrs at ... 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