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Compound Detail

CHEMBL3309627

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C/C(=C\c1c(C)c(O)cc2c1[nH]c1c(O)ccc(C=O)c12)CCC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3309627
Phase Preclinical
Structure Type MOL
InChI Key LMGVNLIDLJZFGW-UKTHLTGXSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
5.69
ALogP
3
HBA
3
HBD
73.3
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25NO3
MW 351.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 1.26

Activity Summary

IC50 2 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 5.15 4.715 7100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 7100.0 nM 5.15 Antioxidant activity assessed as DPPH radical scavenging capacity after 30 mins ... 24928405
No relevant target IC50 = 52600.0 nM 4.28 Antioxidant activity assessed as ABTS+ radical scavenging capacity after 16 hrs ... 24928405

Literature References

PubMed DOI Target Context # Activities
24928405 10.1016/j.bmcl.2014.05.050 No relevant target 3
24928405 10.1016/j.bmcl.2014.05.050 ADMET 1

Data from ChEMBL 36 via Core Engine