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Compound Detail

CHEMBL264401

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c1ccc(-c2nsc(-c3ccccc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL264401
Phase Preclinical
Structure Type MOL
InChI Key PKIQAUQLUIESRI-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

238.3
MW (Da)
3.87
ALogP
3
HBA
0
HBD
25.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10N2S
MW 238.32
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -1.42

Activity Summary

IC50 3 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.61 4.61 24400.0 1
Unchecked
CHEMBL612545
 IC50 4.32 4.32 47400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 24400.0 nM 4.61 Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay 22115839
Unchecked IC50 = 47400.0 nM 4.32 Inhibition of TNFalpha-activated NF-kappaB expressed in HEK293 cells by lucifera... 22115839
Unchecked IC50 = 47700.0 nM 4.32 Inhibition of TNFalpha-induced NF-kappaB activity expressed in HEK293 cells by l... 23142320

Literature References

PubMed DOI Target Context # Activities
22115839 10.1016/j.bmc.2011.09.031 NAD(P)H dehydrogenase [quinone] 1 9
23142320 10.1016/j.bmc.2012.10.006 NAD(P)H dehydrogenase [quinone] 1 4
20889239 10.1016/j.ejmech.2010.09.034 Triosephosphate isomerase, glycosomal 2
20889239 10.1016/j.ejmech.2010.09.034 Trypanosoma cruzi 2
22115839 10.1016/j.bmc.2011.09.031 Aromatase 2
22115839 10.1016/j.bmc.2011.09.031 Unchecked 2
23142320 10.1016/j.bmc.2012.10.006 Nitric oxide synthase, inducible 2
23142320 10.1016/j.bmc.2012.10.006 Unchecked 2
23142320 10.1016/j.bmc.2012.10.006 Aromatase 2
17919914 10.1016/j.bmc.2007.09.016 Unchecked 1
20889239 10.1016/j.ejmech.2010.09.034 Unchecked 1
22115839 10.1016/j.bmc.2011.09.031 Radical scavenging activity 1
22115839 10.1016/j.bmc.2011.09.031 MCF7 1
22115839 10.1016/j.bmc.2011.09.031 RAW264.7 1
29525337 10.1016/j.bmc.2018.02.048 Aromatase 1

Data from ChEMBL 36 via Core Engine