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Compound Detail

CHEMBL541224

LESPECYRTIN B3
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CC(C)(O)C1Cc2c(O)ccc(C(=O)/C=C/c3ccc(O)cc3)c2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL541224
Name LESPECYRTIN B3
Phase Preclinical
Structure Type MOL
InChI Key SUKRWJWSDOFKRU-WEVVVXLNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
3.07
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H20O5
MW 340.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.83

Activity Summary

IC50 1 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.04 5.04 9100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 9100.0 nM 5.04 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