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Compound Detail

CHEMBL564881

LESPEFLORIN I2
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CC(C)=CCc1cc2c(cc1O)oc(=O)c1c3cc(O)c(O)c(CC=C(C)C)c3oc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL564881
Name LESPEFLORIN I2
Phase Preclinical
Structure Type MOL
InChI Key RBMYHWVIWHGISG-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
5.83
ALogP
6
HBA
3
HBD
104.0
PSA (Ų)
0.22
QED
1
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 C25H24O6
MW 420.46
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness 1.83

Activity Summary

IC50 2 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.59 4.57 25700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 25700.0 nM 4.59 Inhibition of melanin synthesis in NHEM after 24 hrs by liquid scintillation 19102656
Unchecked IC50 = 28300.0 nM 4.55 Inhibition of melanin synthesis in NHEM cells assessed as [14C]thiouracil incorp... 19132934

Literature References

PubMed DOI Target Context # Activities
19132934 10.1021/np800395j Unchecked 1
19132934 10.1021/np800395j ADMET 1
19102656 10.1021/np800535g Unchecked 1
19102656 10.1021/np800535g ADMET 1

Data from ChEMBL 36 via Core Engine