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Compound Detail

CHEMBL5288691

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COc1c(C)[nH]c2c(c1=O)[C@H](CCCCCc1ccccc1)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5288691
Phase Preclinical
Structure Type MOL
InChI Key ZUVXWYOCZJSWPT-GOSISDBHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

339.5
MW (Da)
4.91
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H29NO2
MW 339.48
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.51

Activity Summary

IC50 2 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.0 5.0 10100.0 1
RAW264.7
CHEMBL612557
 IC50 4.89 4.89 12800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10100.0 nM 5.0 Antiinflammatory activity in human 293/NFkB-Luc cells assessed as inhibition of ... 36746775
RAW264.7 IC50 = 12800.0 nM 4.89 Inhibition of NO production in LPS-stimulated mouse RAW264.7 cells preincubated ... 36746775

Literature References

PubMed DOI Target Context # Activities
36746775 10.1021/acs.jnatprod.2c00861 RAW264.7 3
36746775 10.1021/acs.jnatprod.2c00861 Unchecked 3

Data from ChEMBL 36 via Core Engine