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Compound Detail

CHEMBL1779098

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CC(C)/C(=N\NC(N)=S)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1779098
Phase Preclinical
Structure Type MOL
InChI Key VMXPXGKCZXQSMZ-JLHYYAGUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

221.3
MW (Da)
1.88
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.47
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 C11H15N3S
MW 221.33
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.20

Activity Summary

IC50 1 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 3700.0 nM 5.43 Inhibition of alpha-MSH-induced melanin production in mouse B16 cells after 3 da... 21601449

Literature References

PubMed DOI Target Context # Activities
21601449 10.1016/j.bmcl.2011.04.146 B16 2
31015905 10.1039/C9MD00005D Tyrosinase 1

Data from ChEMBL 36 via Core Engine