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Compound Detail

CHEMBL1779104

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CCC(NNC(N)=S)c1ccc(C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1779104
Phase Preclinical
Structure Type MOL
InChI Key NKBVJKYXYCNWRZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

223.3
MW (Da)
1.78
ALogP
2
HBA
3
HBD
50.1
PSA (Ų)
0.54
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 C11H17N3S
MW 223.34
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 3900.0 nM 5.41 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

Data from ChEMBL 36 via Core Engine