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Compound Detail

CHEMBL49008

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CC(C)(C)c1cc(/C=C2\SC(=O)NC2=O)cc(C(C)(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49008
Phase Preclinical
Structure Type MOL
InChI Key VMWQYEAAXYPFCW-LCYFTJDESA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
4.31
ALogP
4
HBA
2
HBD
66.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23NO3S
MW 333.45
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.59

Activity Summary

IC50 8 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 7.22 7.22 60.0 1
Cyclooxygenase
CHEMBL2095157
 IC50 6.46 6.46 350.0 1
RBL-1
CHEMBL614772
 IC50 6.46 6.155 350.0 2
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 5.85 5.85 1400.0 1
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 5.33 5.33 4700.0 1
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 5.03 5.03 9300.0 1
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 60.0 nM 7.22 IC50 value was determined against Prostaglandin G/H synthase 2 of J7744A.1 cell ... 10197959
Cyclooxygenase IC50 = 350.0 nM 6.46 Inhibition of prostaglandin G/H synthase in intact rat basophilic leukemia cells... 8295221
RBL-1 IC50 = 350.0 nM 6.46 Compound was tested for its inhibitory activity against PGF-2 alpha (CO) formati... -
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1400.0 nM 5.85 Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated ... 8295221
RBL-1 IC50 = 1400.0 nM 5.85 Compound was tested for its inhibitory activity against LTB4 (5-LO) formation in... -
Prostaglandin G/H synthase 2 IC50 = 4700.0 nM 5.33 IC50 against recombinant human Prostaglandin G/H synthase 2 10197959
Prostaglandin G/H synthase 1 IC50 = 9300.0 nM 5.03 IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma 10197959
Prostaglandin G/H synthase 1 IC50 = 42000.0 nM 4.38 IC50 against ovine Prostaglandin G/H synthase 1 10197959

Literature References

PubMed DOI Target Context # Activities
8295221 10.1021/jm00028a017 Rattus norvegicus 3
10197959 10.1021/jm9805081 Prostaglandin G/H synthase 2 2
10197959 10.1021/jm9805081 Prostaglandin G/H synthase 1 2
- 10.1016/S0960-894X(00)80051-7 RBL-1 2
8295221 10.1021/jm00028a017 Polyunsaturated fatty acid 5-lipoxygenase 1
8295221 10.1021/jm00028a017 Cyclooxygenase 1
- 10.1016/S0960-894X(00)80051-7 Rattus norvegicus 1
- 10.1016/S0960-894X(00)80051-7 Unchecked 1

Data from ChEMBL 36 via Core Engine