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Compound Detail

CHEMBL282346

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C/C(=N\NC(=S)Nc1ccccc1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL282346
Phase Preclinical
Structure Type MOL
InChI Key VHVSCHSQNUUXNS-GZTJUZNOSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

270.4
MW (Da)
2.79
ALogP
3
HBA
2
HBD
49.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N4S
MW 270.36
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -2.08

Activity Summary

IC50 11 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 9.74 9.74 0.2 1
SK-N-MC
CHEMBL614163
 IC50 9.0 9.0 1.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.85 8.6233 1.4 3
T98G
CHEMBL614775
 IC50 8.17 8.17 6.8 1
Trypanosoma cruzi
CHEMBL368
 IC50 7.16 6.2 70.0 2
MGC-803
CHEMBL3706566
 IC50 5.82 5.82 1513.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 4.38 4.225 41430.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.1799 nM 9.74 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 22564383
SK-N-MC IC50 = 1.0 nM 9.0 Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTT assay 19216562
NON-PROTEIN TARGET IC50 = 1.4 nM 8.85 Cytotoxicity against rat RT2 cells expressing wild type p53 after 48 hrs by MTT ... 20884094
NON-PROTEIN TARGET IC50 = 1.4 nM 8.85 Cytotoxicity against human U87 cells expressing wild-type p53 after 48 hrs by MT... 22564383
NON-PROTEIN TARGET IC50 = 6.8 nM 8.17 Cytotoxicity against human T98 cells expressing p53 mutant after 48 hrs by MTT a... 20884094
T98G IC50 = 6.808 nM 8.17 Cytotoxicity against human T98G cells expressing mutant p53 after 48 hrs by MTT ... 22564383
Trypanosoma cruzi IC50 = 70.0 nM 7.16 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes infecte... 37062170
MGC-803 IC50 = 1513.0 nM 5.82 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 32438199
Trypanosoma cruzi IC50 = 5770.0 nM 5.24 Antitrypanosomal activity against Trypanosoma cruzi Y trypomastigotes infected i... 37062170
Leishmania amazonensis IC50 = 41430.0 nM 4.38 Antileishmanial activity against Leishmania amazonensis WHOM/00 LTB 0016 promast... 37062170
Leishmania amazonensis IC50 = 85490.0 nM 4.07 Antileishmanial activity against Leishmania amazonensis WHOM/00 LTB 0016 amastig... 37062170

Literature References

PubMed DOI Target Context # Activities
28242550 10.1016/j.ejmech.2017.02.026 Trypanosoma cruzi 8
37062170 10.1016/j.ejmech.2023.115310 ADMET 4
19216562 10.1021/jm801585u SK-N-MC 3
376848 10.1021/jm00193a020 Plasmodium berghei 3
2016717 10.1021/jm00108a027 Acanthocheilonema viteae 2
37062170 10.1016/j.ejmech.2023.115310 Trypanosoma cruzi 2
37062170 10.1016/j.ejmech.2023.115310 Leishmania amazonensis 2
20884094 10.1016/j.ejmech.2010.09.021 NON-PROTEIN TARGET 2
19216562 10.1021/jm801585u Serotransferrin 2
2016717 10.1021/jm00108a027 Brugia pahangi 2
20163897 10.1016/j.ejmech.2010.01.028 Unchecked 1
20884094 10.1016/j.ejmech.2010.09.021 ADMET 1
22564383 10.1016/j.bmc.2012.04.027 T98G 1
22564383 10.1016/j.bmc.2012.04.027 NON-PROTEIN TARGET 1
22564383 10.1016/j.bmc.2012.04.027 MCF7 1
20163897 10.1016/j.ejmech.2010.01.028 J774 1
27508879 10.1016/j.ejmech.2016.07.039 Mycobacterium tuberculosis 1
20163897 10.1016/j.ejmech.2010.01.028 Mycobacterium tuberculosis 1
28242550 10.1016/j.ejmech.2017.02.026 Unchecked 1
32438199 10.1016/j.ejmech.2020.112349 MGC-803 1

Data from ChEMBL 36 via Core Engine