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Compound Detail

CHEMBL3098650

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O=C(CSc1nnc(-c2ccncc2)o1)N/N=C/c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3098650
Phase Preclinical
Structure Type MOL
InChI Key SKTGPKPCUUTGSD-GIJQJNRQSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
2.28
ALogP
9
HBA
1
HBD
136.4
PSA (Ų)
0.28
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12N6O4S
MW 384.38
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.58

Activity Summary

IC50 10 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UO-31
CHEMBL614388
 IC50 7.43 7.43 36.7 1
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.42 7.42 38.0 1
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 5.35 5.35 4490.0 1
Unchecked
CHEMBL612545
 IC50 4.78 4.78 16595.9 2
HepG2
CHEMBL395
 IC50 4.75 4.75 17860.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.59 4.545 25820.0 2
MCF7
CHEMBL387
 IC50 4.5 4.5 31780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
UO-31 IC50 = 36.72 nM 7.43 Antiproliferative against human UO31 cells incubated for 24 hrs by MTT assay 31539778
Prostaglandin G/H synthase 2 IC50 = 38.0 nM 7.42 Inhibition of human recombinant COX-2 by EIA method 31539778
Prostaglandin G/H synthase 1 IC50 = 4490.0 nM 5.35 Inhibition of ovine COX-1 by EIA method 31539778
Unchecked IC50 = 16595.87 nM 4.78 Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA as... 24286761
Unchecked IC50 = 16690.0 nM 4.78 Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA as... 24286761
HepG2 IC50 = 17860.0 nM 4.75 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 24286761
NON-PROTEIN TARGET IC50 = 25820.0 nM 4.59 Cytotoxicity against human SW1116 cells after 48 hrs by MTT assay 24286761
NON-PROTEIN TARGET IC50 = 31500.0 nM 4.5 Cytotoxicity against human BGC823 cells after 48 hrs by MTT assay 24286761
MCF7 IC50 = 31780.0 nM 4.5 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 24286761

Literature References

PubMed DOI Target Context # Activities
24286761 10.1016/j.bmc.2013.11.004 Unchecked 2
24286761 10.1016/j.bmc.2013.11.004 NON-PROTEIN TARGET 2
24286761 10.1016/j.bmc.2013.11.004 NIH3T3 1
24286761 10.1016/j.bmc.2013.11.004 MCF7 1
24286761 10.1016/j.bmc.2013.11.004 HepG2 1
31539778 10.1016/j.ejmech.2019.111693 Prostaglandin G/H synthase 1 1
31539778 10.1016/j.ejmech.2019.111693 Prostaglandin G/H synthase 2 1
31539778 10.1016/j.ejmech.2019.111693 Unchecked 1
31539778 10.1016/j.ejmech.2019.111693 UO-31 1

Data from ChEMBL 36 via Core Engine