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Compound Detail

CHEMBL1170264

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CCCCC(Sc1nc(OCCc2ccc(C(F)(F)F)cc2)cc(OCCc2ccc(C(F)(F)F)cc2)n1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1170264
Phase Preclinical
Structure Type MOL
InChI Key KWJPWFIDIAXISF-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

602.6
MW (Da)
7.49
ALogP
6
HBA
1
HBD
81.5
PSA (Ų)
0.12
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28F6N2O4S
MW 602.60
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.66

Activity Summary

IC50 7 meas. best 6.3
EC50 3 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 6.3 5.98 500.0 2
Unchecked
CHEMBL612545
 EC50 5.75 5.75 1800.0 1
Prostaglandin E synthase
CHEMBL5658
 IC50 5.72 5.72 1900.0 1
Unchecked
CHEMBL612545
 IC50 5.29 5.255 5100.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 4.96 4.96 11000.0 2
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 4.77 4.77 16900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 500.0 nM 6.3 Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated ... 21591611
Unchecked EC50 = 1800.0 nM 5.75 Modulation of gamma-secretase-mediated cleavage of human APP expressed in CHO ce... 20503989
Prostaglandin E synthase IC50 = 1900.0 nM 5.72 Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed... 21591611
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 2200.0 nM 5.66 Inhibition of human recombinant 5-lipoxygenase-mediated product formation from a... 21591611
Unchecked IC50 = 5100.0 nM 5.29 Modulation of gamma-secretase expressed in CHO cells co-expressing human APP and... 21873070
Unchecked IC50 = 6000.0 nM 5.22 Modulation of gamma-secretase-mediated cleavage of human APP expressed in CHO ce... 20503989
Peroxisome proliferator-activated receptor gamma EC50 = 11000.0 nM 4.96 Agonist activity at human PPARgamma-LBD expressed in COS7 cells co-transfected w... 20503989
Peroxisome proliferator-activated receptor gamma EC50 = 11000.0 nM 4.96 Modulation of human PPARgamma-LBD expressed in african green monkey COS7 cells c... 21873070
Prostaglandin G/H synthase 1 IC50 = 16900.0 nM 4.77 Inhibition of ovine COX1 after 5 mins 20503989
Prostaglandin G/H synthase 1 IC50 = 16900.0 nM 4.77 Inhibition of ovine COX-1 assessed as residual activity by measuring formation o... 21873070

Literature References

PubMed DOI Target Context # Activities
20503989 10.1021/jm1003073 CHO 3
20503989 10.1021/jm1003073 Unchecked 3
20503989 10.1021/jm1003073 Prostaglandin G/H synthase 1 2
20503989 10.1021/jm1003073 Prostaglandin G/H synthase 2 2
20503989 10.1021/jm1003073 Peroxisome proliferator-activated receptor gamma 2
21591611 10.1021/jm200092b Polyunsaturated fatty acid 5-lipoxygenase 2
20503989 10.1021/jm1003073 Peroxisome proliferator-activated receptor delta 1
20503989 10.1021/jm1003073 Peroxisome proliferator-activated receptor alpha 1
21873070 10.1016/j.bmc.2011.08.003 Prostaglandin G/H synthase 1 1
21873070 10.1016/j.bmc.2011.08.003 Prostaglandin G/H synthase 2 1
21873070 10.1016/j.bmc.2011.08.003 CHO 1
21873070 10.1016/j.bmc.2011.08.003 Peroxisome proliferator-activated receptor gamma 1
21873070 10.1016/j.bmc.2011.08.003 Unchecked 1
21591611 10.1021/jm200092b Prostaglandin E synthase 1

Data from ChEMBL 36 via Core Engine