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Compound Detail

CHEMBL1910060

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S=C(NCc1ccccc1)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1910060
Phase Preclinical
Structure Type MOL
InChI Key NXCBDDGSOXJEFZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

242.3
MW (Da)
3.17
ALogP
1
HBA
2
HBD
24.1
PSA (Ų)
0.81
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 C14H14N2S
MW 242.35
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.69

Activity Summary

IC50 2 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 5.33 5.33 4700.0 1
Unchecked
CHEMBL612545
 IC50 4.71 4.71 19400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 4700.0 nM 5.33 Inhibition of alpha-MSH -stimulated melanogenesis in mouse B16 cells assessed as... 21978680
Unchecked IC50 = 19400.0 nM 4.71 Inhibition of Pseudomonas aeruginosa PvdP tyrosinase 32738979

Literature References

PubMed DOI Target Context # Activities
21978680 10.1016/j.bmcl.2011.09.024 Tyrosinase 2
21978680 10.1016/j.bmcl.2011.09.024 B16 2
32738979 10.1016/j.bmcl.2020.127409 Unchecked 1

Data from ChEMBL 36 via Core Engine