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Compound Detail

CHEMBL2333187

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Cc1cccc(/C(=N\NC(=S)N(C)C)c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2333187
Phase Preclinical
Structure Type MOL
InChI Key YFVNYBISLGDILV-SDXDJHTJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
2.58
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N4S
MW 298.42
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.54

Activity Summary

IC50 2 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-N-MC
CHEMBL614163
 IC50 8.05 8.05 9.0 1
MRC5
CHEMBL614181
 IC50 7.68 7.68 21.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-N-MC IC50 = 9.0 nM 8.05 Antiproliferative activity against human SK-N-MC cells measured after 72 hrs at ... 23312948
MRC5 IC50 = 21.0 nM 7.68 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