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Compound Detail

CHEMBL466571

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C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4[C@@](C)(COC(C)=O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL466571
Phase Preclinical
Structure Type MOL
InChI Key NNZOHPKQHVWRAS-NDMNZGNNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
2.64
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H32O5
MW 376.49
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 3.39

Activity Summary

IC50 2 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.16 7.16 70.0 1
RAW264.7
CHEMBL612557
 IC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 70.0 nM 7.16 Inhibition of LPS-induced NF-kappaB activation in mouse RAW264.7 cells after 24 ... 14510600
RAW264.7 IC50 = 150.0 nM 6.82 Inhibition of LPS-induced NO production in mouse RAW264.7 cells after 24 hrs by ... 14510600

Literature References

PubMed DOI Target Context # Activities
14510600 10.1021/np030139y Unchecked 2
14510600 10.1021/np030139y RAW264.7 2
23347584 10.1021/np300699f NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine