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Compound Detail

CHEMBL5267196

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COc1c(C)n(OC)c2c(c1=O)[C@@H](CCCCCc1ccc(O)cc1)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5267196
Phase Preclinical
Structure Type MOL
InChI Key HNWWKWIKJOJKSG-SFHVURJKSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
4.15
ALogP
5
HBA
1
HBD
60.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31NO4
MW 385.50
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.62

Activity Summary

IC50 3 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.99 4.99 10300.0 1
RAW264.7
CHEMBL612557
 IC50 4.73 4.66 18800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10300.0 nM 4.99 Antiinflammatory activity in human 293/NFkB-Luc cells assessed as inhibition of ... 36746775
RAW264.7 IC50 = 18800.0 nM 4.73 Inhibition of NO production in LPS-stimulated mouse RAW264.7 cells preincubated ... 36746775
RAW264.7 IC50 = 25900.0 nM 4.59 Cytotoxicity against LPS-stimulated mouse RAW264.7 cells assessed as cell growth... 36746775

Literature References

PubMed DOI Target Context # Activities
36746775 10.1021/acs.jnatprod.2c00861 RAW264.7 4
36746775 10.1021/acs.jnatprod.2c00861 Unchecked 3

Data from ChEMBL 36 via Core Engine