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Compound Detail

CHEMBL303092

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CON1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL303092
Phase Preclinical
Structure Type MOL
InChI Key MHINOFOCSWUZJK-GXDHUFHOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
3.93
ALogP
4
HBA
1
HBD
66.8
PSA (Ų)
0.86
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 C19H29NO4S
MW 367.51
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.10

Activity Summary

IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 3000.0 nM 5.52 In vitro effect on production of calcium ionophore (A23187) -induced Leukotriene... 10821716

Literature References

PubMed DOI Target Context # Activities
10821716 10.1021/jm9906015 Rattus norvegicus 5
10821716 10.1021/jm9906015 Cyclooxygenase 1
10821716 10.1021/jm9906015 THP-1 1

Data from ChEMBL 36 via Core Engine