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Compound Detail

CHEMBL242752

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CC(C)(C)c1ccc(/C=N/NC(N)=S)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242752
Phase Preclinical
Structure Type MOL
InChI Key SRQGJJRAGYCRNU-RIYZIHGNSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

235.4
MW (Da)
2.15
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H17N3S
MW 235.36
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.96

Activity Summary

IC50 4 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.25 6.25 560.0 1
B16
CHEMBL381
 IC50 5.57 5.57 2700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 560.0 nM 6.25 Inhibition of pieris rapae Phenoloxidase 17258462
B16 IC50 = 2700.0 nM 5.57 Inhibition of melanogenesis in mouse B16 cells 20359890
B16 IC50 = 2700.0 nM 5.57 Inhibition of melanogenesis in mouse B16 cells 20863702

Literature References

PubMed DOI Target Context # Activities
20359890 10.1016/j.bmcl.2010.02.067 B16 3
17258462 10.1016/j.bmc.2006.12.038 Unchecked 2
20863702 10.1016/j.bmcl.2010.08.114 B16 2

Data from ChEMBL 36 via Core Engine