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Compound Detail

CHEMBL62439

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CC(C)(C)c1cc(/C=C2\CCN(c3ccc(Cl)cc3)S2(=O)=O)cc(C(C)(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL62439
Phase Preclinical
Structure Type MOL
InChI Key KYVQOTMVUACBCO-CPNJWEJPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

448.0
MW (Da)
6.22
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.59
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30ClNO3S
MW 448.03
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.64

Activity Summary

IC50 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 21000.0 nM 4.68 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