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Compound Detail

CHEMBL343031

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COC(=O)c1cc2c(cc1OC)[C@@]1(C)CCC[C@](C)(C(=O)OC)[C@@H]1C=C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL343031
Phase Preclinical
Structure Type MOL
InChI Key BQFKINPPMBTYMM-UIFIKXQLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
3.75
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26O5
MW 358.43
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.73

Activity Summary

IC50 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 160.0 nM 6.8 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