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Compound Detail

CHEMBL1172003

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CCCCCCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172003
Phase Preclinical
Structure Type MOL
InChI Key CTKVVCDWNBLQHQ-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

494.7
MW (Da)
6.24
ALogP
6
HBA
1
HBD
81.5
PSA (Ų)
0.14
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34N2O4S
MW 494.66
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.43

Activity Summary

IC50 5 meas. best 6.4
EC50 2 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 6.4 5.6167 400.0 3
Prostaglandin E synthase
CHEMBL5658
 IC50 5.7 5.7 2000.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.06 5.06 8800.0 1
Unchecked
CHEMBL612545
 EC50 4.62 4.62 24200.0 1
Unchecked
CHEMBL612545
 IC50 4.52 4.52 30400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 400.0 nM 6.4 Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated ... 21591611
Prostaglandin E synthase IC50 = 2000.0 nM 5.7 Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed... 21591611
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 2800.0 nM 5.55 Inhibition of human recombinant 5-lipoxygenase-mediated product formation from a... 21591611
Peroxisome proliferator-activated receptor gamma EC50 = 8800.0 nM 5.06 Agonist activity at human PPARgamma-LBD expressed in COS7 cells co-transfected w... 20503989
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 12500.0 nM 4.9 Inhibition of 5-lipoxygenase in human PMNL S100 supernatant assessed as inhibiti... 21591611
Unchecked EC50 = 24200.0 nM 4.62 Modulation of gamma-secretase-mediated cleavage of human APP expressed in CHO ce... 20503989
Unchecked IC50 = 30400.0 nM 4.52 Modulation of gamma-secretase-mediated cleavage of human APP expressed in CHO ce... 20503989

Literature References

PubMed DOI Target Context # Activities
21591611 10.1021/jm200092b Polyunsaturated fatty acid 5-lipoxygenase 12
20503989 10.1021/jm1003073 Unchecked 2
20503989 10.1021/jm1003073 Peroxisome proliferator-activated receptor gamma 2
20503989 10.1021/jm1003073 Prostaglandin G/H synthase 2 1
20503989 10.1021/jm1003073 Prostaglandin G/H synthase 1 1
20503989 10.1021/jm1003073 CHO 1
20503989 10.1021/jm1003073 Peroxisome proliferator-activated receptor delta 1
20503989 10.1021/jm1003073 Peroxisome proliferator-activated receptor alpha 1
21591611 10.1021/jm200092b Radical scavenging activity 1
21591611 10.1021/jm200092b Polyunsaturated fatty acid lipoxygenase ALOX12 1
21591611 10.1021/jm200092b Polyunsaturated fatty acid lipoxygenase ALOX15 1
21591611 10.1021/jm200092b Prostaglandin E synthase 1

Data from ChEMBL 36 via Core Engine