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Compound Detail

CHEMBL4876121

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COc1c2c3c(c(OC)c1OC)-c1ccccc1C[C@H]3N(C(C)=O)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876121
Phase Preclinical
Structure Type MOL
InChI Key IOQTXARWWSCSOI-MRXNPFEDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
3.38
ALogP
4
HBA
0
HBD
48.0
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO4
MW 353.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.04

Activity Summary

IC50 2 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.85 4.85 14000.0 1
Unchecked
CHEMBL612545
 IC50 4.61 4.61 24500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 14000.0 nM 4.85 Antiinflammatory activity in mouse RAW264.7 assessed as inhibition of LPS-induce... 33939429
Unchecked IC50 = 24500.0 nM 4.61 Inhibition of LPS-indued NF-kappaB activation in mouse RAW264.7 cells preincubat... 33939429

Literature References

PubMed DOI Target Context # Activities
33939429 10.1021/acs.jnatprod.1c00146 RAW264.7 2
33939429 10.1021/acs.jnatprod.1c00146 Unchecked 1

Data from ChEMBL 36 via Core Engine