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Compound Detail

CHEMBL142845

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COc1cc2c(c(C)c1O)C=C[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL142845
Phase Preclinical
Structure Type MOL
InChI Key JVVLOKBYDSMPTL-LZQZEXGQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
3.88
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24O4
MW 316.40
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 2.40

Activity Summary

IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 100.0 nM 7.0 Inhibition of IL1-beta release stimulated with LPS in human monocytes 10091704

Literature References

PubMed DOI Target Context # Activities
10091704 10.1016/s0960-894x(99)00023-2 Homo sapiens 1

Data from ChEMBL 36 via Core Engine