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Compound Detail

CHEMBL357826

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COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(OC)c(O)cc3CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL357826
Phase Preclinical
Structure Type MOL
InChI Key VISKEVAFXJKBBF-QRQLOZEOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
3.58
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.85
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 C19H26O4
MW 318.41
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 2.22

Activity Summary

IC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 1400.0 nM 5.85 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