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Compound Detail

CHEMBL4076549

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CC(C)(C)OC(=O)N1CCN(C(=O)/C=C/c2ccc(O)c(O)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4076549
Phase Preclinical
Structure Type MOL
InChI Key YNLPUVOPGNOBND-FNORWQNLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
2.19
ALogP
5
HBA
2
HBD
90.3
PSA (Ų)
0.63
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 C18H24N2O5
MW 348.40
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.14

Activity Summary

IC50 1 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 5.24 5.24 5800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 5800.0 nM 5.24 Inhibition of alpha-MSH-stimulated melanogenesis in mouse B16 cells assessed as ... 28619537

Literature References

PubMed DOI Target Context # Activities
28619537 10.1016/j.bmcl.2017.06.011 B16 2

Data from ChEMBL 36 via Core Engine