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Compound Detail

CHEMBL48568

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

Basic Information

ChEMBL ID CHEMBL48568
Phase Preclinical
Structure Type MOL
InChI Key JBRIUIQTRLLQOW-LCYFTJDESA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
3.59
ALogP
4
HBA
2
HBD
75.6
PSA (Ų)
0.78
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 C18H23NO4
MW 317.39
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.07

Activity Summary

IC50 8 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 7.15 7.15 71.0 1
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 7.02 7.02 95.0 1
Cyclooxygenase
CHEMBL2095157
 IC50 6.19 6.19 650.0 1
RBL-1
CHEMBL614772
 IC50 6.19 5.87 650.0 2
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 5.92 5.92 1200.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 5.55 5.55 2800.0 1
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 4.47 4.47 34000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 71.0 nM 7.15 IC50 value was determined against Prostaglandin G/H synthase 2 of J7744A.1 cell ... 10197959
Prostaglandin G/H synthase 1 IC50 = 95.0 nM 7.02 IC50 against ovine Prostaglandin G/H synthase 1 10197959
Cyclooxygenase IC50 = 650.0 nM 6.19 Inhibition of prostaglandin G/H synthase in intact rat basophilic leukemia cells... 8295221
RBL-1 IC50 = 650.0 nM 6.19 Compound was tested for its inhibitory activity against PGF-2 alpha (CO) formati... -
Prostaglandin G/H synthase 1 IC50 = 1200.0 nM 5.92 IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma 10197959
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 2800.0 nM 5.55 Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated ... 8295221
RBL-1 IC50 = 2800.0 nM 5.55 Compound was tested for its inhibitory activity against LTB4 (5-LO) formation in... -
Prostaglandin G/H synthase 2 IC50 = 34000.0 nM 4.47 IC50 against recombinant human Prostaglandin G/H synthase 2 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