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Compound Detail

CHEMBL2012555

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O=C(/C=C/c1ccc2c(c1)OCO2)OCc1cc(=O)c(OCc2cc(=O)c(O)co2)co1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012555
Phase Preclinical
Structure Type MOL
InChI Key UDLQUHOKRZPYAU-DUXPYHPUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

440.4
MW (Da)
2.36
ALogP
10
HBA
1
HBD
134.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16O10
MW 440.36
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.35

Activity Summary

IC50 1 meas. best 4.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Molecular identity unknown
CHEMBL612546
 IC50 4.63 4.63 23510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Molecular identity unknown IC50 = 23510.0 nM 4.63 Depigmenting activity in mouse Melan-a cells assessed as melanin production 22330633

Literature References

PubMed DOI Target Context # Activities
22330633 10.1016/j.bmcl.2012.01.032 ADMET 1
22330633 10.1016/j.bmcl.2012.01.032 Tyrosinase 1
22330633 10.1016/j.bmcl.2012.01.032 Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine