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Compound Detail

CHEMBL560646

LESPECYRTIN E6
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CC(C)=CCc1c(O)ccc2c1O[C@H]1c3cc(CCC(C)(C)O)c(O)cc3OC[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL560646
Name LESPECYRTIN E6
Phase Preclinical
Structure Type MOL
InChI Key VTLAWTXYJBLWSZ-CYFREDJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
4.92
ALogP
5
HBA
3
HBD
79.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H30O5
MW 410.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 2.56

Activity Summary

IC50 1 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3400.0 nM 5.47 Inhibition of melanin synthesis in NHEM after 24 hrs by liquid scintillation 19102656

Literature References

PubMed DOI Target Context # Activities
19102656 10.1021/np800535g Unchecked 1
19102656 10.1021/np800535g ADMET 1

Data from ChEMBL 36 via Core Engine