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Compound Detail

CHEMBL380853

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CC(C)(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL380853
Phase Preclinical
Structure Type MOL
InChI Key UTJOTVGFUYHIRG-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
20
PK Parameters
8
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
3.85
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.91
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 C16H15FO2
MW 258.29
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.62

Activity Summary

IC50 2 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 5.96 5.62 1100.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 1.3 mL.min-1.kg-1 Rattus norvegicus
CL 0.7 mL.min-1.kg-1 Mus musculus
CL 0.28 mL.min-1.kg-1 Canis lupus familiaris
CL 3.8 mL.min-1.kg-1 Macaca mulatta
Cmax 15200.0 nM Rattus norvegicus
Cmax 24400.0 nM Mus musculus
Cmax 76400.0 nM Canis lupus familiaris
Cmax 27300.0 nM Macaca mulatta
F 79.0 % Rattus norvegicus
F 81.0 % Mus musculus
F 87.0 % Canis lupus familiaris
F 90.0 % Macaca mulatta
T1/2 3.4 hr Rattus norvegicus
T1/2 4.6 hr Mus musculus
T1/2 11.3 hr Canis lupus familiaris
T1/2 8.0 hr Macaca mulatta
Tmax 2.0 hr Rattus norvegicus
Tmax 0.25 hr Mus musculus
Tmax 0.33 hr Canis lupus familiaris
Tmax 0.25 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 1100.0 nM 5.96 Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubate... 22984634
Prostaglandin G/H synthase 2 IC50 = 5200.0 nM 5.28 Inhibition of COX2-mediated 2-arachidonoylglycerol oxygenation in LPS/IFN-gamma-... 22984634

Literature References

PubMed DOI Target Context # Activities
16455248 10.1016/j.bmcl.2006.01.033 Mus musculus 11
16455248 10.1016/j.bmcl.2006.01.033 Rattus norvegicus 7
16455248 10.1016/j.bmcl.2006.01.033 Canis familiaris 6
16455248 10.1016/j.bmcl.2006.01.033 Rhesus monkey 6
22984634 10.1021/ml3001616 Prostaglandin G/H synthase 2 4
16455248 10.1016/j.bmcl.2006.01.033 Unchecked 2
16455248 10.1016/j.bmcl.2006.01.033 Prostaglandin G/H synthase 1 1
16455248 10.1016/j.bmcl.2006.01.033 Gamma-secretase 1

Data from ChEMBL 36 via Core Engine