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Compound Detail

CHEMBL7162

NS-398
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CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7162
Name NS-398
Phase Preclinical
Structure Type MOL
InChI Key KTDZCOWXCWUPEO-UHFFFAOYSA-N
15
Targets
73
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
2.68
ALogP
5
HBA
1
HBD
98.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H18N2O5S
MW 314.36
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.20

Activity Summary

IC50 73 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 9.0 6.3736 1.0 22
Unchecked
CHEMBL612545
 IC50 8.72 6.14 1.9 3
Mus musculus
CHEMBL375
 IC50 8.68 7.095 2.1 2
RAW264.7
CHEMBL612557
 IC50 8.17 7.1245 6.7 11
Prostaglandin E synthase
CHEMBL2046261
 IC50 8.15 8.15 7.0 1
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 8.15 7.372 7.0 5
HaCaT
CHEMBL614392
 IC50 8.0 8.0 10.0 1
Aromatase
CHEMBL1978
 IC50 6.17 6.17 680.0 2
SK-BR-3
CHEMBL613834
 IC50 6.14 6.14 720.0 1
Prostaglandin G/H synthase 1
CHEMBL2649
 IC50 5.78 4.99 1670.0 2
Prostaglandin G/H synthase 2
CHEMBL4102
 IC50 5.68 5.05 2100.0 5
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 5.52 5.2325 3000.0 4
Homo sapiens
CHEMBL372
 IC50 5.17 5.17 6800.0 1
Prostaglandin E synthase
CHEMBL5658
 IC50 5.0 4.775 10000.0 4
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 4.85 4.64 14100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 1.0 nM 9.0 The compound was evaluated for its inhibitory activity against Prostaglandin G/H... 11859001
Unchecked IC50 = 1.9 nM 8.72 Inhibitory effect on production of (COX-2) prostaglandin E2 (PGE2) in human IL1-... 10821716
Mus musculus IC50 = 2.1 nM 8.68 Inhibitory activity against LPS stimulated RAW 264.7 macrophages 11300882
RAW264.7 IC50 = 6.7 nM 8.17 Antiinflammatory activity against LPS-stimulated mouse RAW264.7 cells assessed a... 31747281
RAW264.7 IC50 = 7.01 nM 8.15 Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... 24360561
Prostaglandin G/H synthase 2 IC50 = 7.0 nM 8.15 Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced ... 24656662
RAW264.7 IC50 = 7.0 nM 8.15 Inhibition of PGE2 production in LPS-induced mouse RAW264.7 cells 25453800
RAW264.7 IC50 = 7.0 nM 8.15 Suppression of PGE2 production in LPS-induced mouse RAW264.7 cells after 24 hrs ... 26602278
Prostaglandin E synthase IC50 = 7.0 nM 8.15 Inhibition of mPGES-1 in mouse RAW264.7 cells assessed as reduction in LPS-induc... 27720548
RAW264.7 IC50 = 7.23 nM 8.14 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 29102229
RAW264.7 IC50 = 7.23 nM 8.14 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 29107425
Prostaglandin G/H synthase 2 IC50 = 10.0 nM 8.0 Tested for inhibition against Prostaglandin G/H synthase 2 7966148
HaCaT IC50 = 10.0 nM 8.0 Inhibition of PGE2 production in human HaCaT cells after 24 hrs by RIA 15387642
Prostaglandin G/H synthase 2 IC50 = 22.0 nM 7.66 IC50 value was determined against Prostaglandin G/H synthase 2 of J7744A.1 cell ... 10197959
Prostaglandin G/H synthase 2 IC50 = 22.0 nM 7.66 IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line 10197960
Prostaglandin G/H synthase 2 IC50 = 50.0 nM 7.3 Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cel... 19233646
Prostaglandin G/H synthase 2 IC50 = 90.0 nM 7.05 In vitro inhibitory activity against Prostaglandin G/H synthase 2 (COX-2) in hum... 10091674
RAW264.7 IC50 = 100.0 nM 7.0 Inhibition of IFN-gamma/LPS-induced PGE2 production in mouse RAW264.7 cells afte... 25027933
Prostaglandin G/H synthase 2 IC50 = 100.0 nM 7.0 In vitro inhibitory activity against inducible form of human recombinant cycloox... -
Prostaglandin G/H synthase 2 IC50 = 100.0 nM 7.0 In vitro inhibition of prostaglandin G/H synthase 2 (COX-2). 7473585

Literature References

PubMed DOI Target Context # Activities
11300882 10.1021/jm000997g Mus musculus 5
10197960 10.1021/jm980570y Rattus norvegicus 5
19172146 10.1038/nchembio.147 Unchecked 5
10197959 10.1021/jm9805081 Rattus norvegicus 4
29407982 10.1016/j.ejmech.2018.01.054 Prostaglandin G/H synthase 2 4
15387642 10.1021/np049873n HaCaT 4
11678654 10.1021/np0101898 RAW264.7 4
29107425 10.1016/j.ejmech.2017.10.003 RAW264.7 3
25027933 10.1016/j.bmcl.2014.06.061 RAW264.7 3
10197960 10.1021/jm980570y Prostaglandin G/H synthase 1 2
7966148 10.1021/jm00049a005 Prostaglandin G/H synthase 2 2
10197960 10.1021/jm980570y Prostaglandin G/H synthase 2 2
19172146 10.1038/nchembio.147 Prostaglandin G/H synthase 2 2
- 10.1016/0960-894X(95)00131-C Rattus norvegicus 2
11859001 10.1016/s0960-894x(02)00013-6 Prostaglandin G/H synthase 1 2
19233646 10.1016/j.bmcl.2009.02.001 Prostaglandin G/H synthase 2 2
16480277 10.1021/jm051126f Aromatase 2
10197959 10.1021/jm9805081 Prostaglandin G/H synthase 1 2
10197959 10.1021/jm9805081 Prostaglandin G/H synthase 2 2
9461646 10.1021/np970343j Prostaglandin G/H synthase 1 2

Data from ChEMBL 36 via Core Engine