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Compound Detail

CHEMBL463836

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Oc1ccccc1/C=N/NC(=S)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL463836
Phase Preclinical
Structure Type MOL
InChI Key BKJAPBJJTOJXEZ-XNTDXEJSSA-N
11
Targets
15
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

271.4
MW (Da)
2.71
ALogP
3
HBA
3
HBD
56.6
PSA (Ų)
0.46
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 C14H13N3OS
MW 271.35
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.71

Activity Summary

IC50 15 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
WI-38
CHEMBL614391
 IC50 5.89 5.89 1300.0 1
HeLa
CHEMBL399
 IC50 5.82 5.82 1500.0 1
SW-620
CHEMBL612262
 IC50 5.7 5.7 2000.0 1
MGC-803
CHEMBL3706566
 IC50 5.62 5.57 2420.0 2
MIA PaCa-2
CHEMBL614725
 IC50 5.62 5.62 2400.0 1
HEp-2
CHEMBL614735
 IC50 5.62 5.62 2400.0 1
Unchecked
CHEMBL612545
 IC50 5.58 5.58 2600.0 1
MCF7
CHEMBL387
 IC50 5.4 5.155 4000.0 2
MES-SA/Dx5
CHEMBL613827
 IC50 5.32 5.255 4786.3 2
MES-SA
CHEMBL614343
 IC50 4.94 4.895 11481.5 2
SMMC-7721
CHEMBL613831
 IC50 4.47 4.47 34060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
WI-38 IC50 = 1300.0 nM 5.89 Antiproliferative activity against human WI38 cells after 72 hrs by MTT test 18358728
HeLa IC50 = 1500.0 nM 5.82 Antiproliferative activity against human HeLa cells after 72 hrs by MTT test 18358728
SW-620 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human SW620 cells after 72 hrs by MTT test 18358728
HEp-2 IC50 = 2400.0 nM 5.62 Antiproliferative activity against human Hep2 cells after 72 hrs by MTT test 18358728
MIA PaCa-2 IC50 = 2400.0 nM 5.62 Antiproliferative activity against human MiaPaCa2 cells after 72 hrs by MTT test 18358728
MGC-803 IC50 = 2420.0 nM 5.62 Antiproliferative activity against human MGC803 cells after 72 hrs by MTT assay 30108734
Unchecked IC50 = 2600.0 nM 5.58 Inhibition of recombinant Enterococcus faecalis C-terminal His6-tagged DdlB expr... 32497961
MGC-803 IC50 = 3046.0 nM 5.52 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 32438199
MCF7 IC50 = 4000.0 nM 5.4 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT test 18358728
MES-SA/Dx5 IC50 = 4786.3 nM 5.32 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
MES-SA/Dx5 IC50 = 6450.0 nM 5.19 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
MES-SA IC50 = 11481.54 nM 4.94 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
MCF7 IC50 = 12380.0 nM 4.91 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30108734
MES-SA IC50 = 14040.0 nM 4.85 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
SMMC-7721 IC50 = 34060.0 nM 4.47 Antiproliferative activity against human SMMC7721 cells after 72 hrs by MTT assa... 30108734

Literature References

PubMed DOI Target Context # Activities
17513020 10.1016/j.ejmech.2007.03.006 Vibrio cholerae 4
27161177 10.1016/j.ejmech.2016.03.078 MES-SA/Dx5 3
17513020 10.1016/j.ejmech.2007.03.006 Pseudomonas aeruginosa 3
17513020 10.1016/j.ejmech.2007.03.006 Staphylococcus aureus 3
17513020 10.1016/j.ejmech.2007.03.006 Escherichia coli 3
27161177 10.1016/j.ejmech.2016.03.078 MES-SA 2
32497961 10.1016/j.ejmech.2020.112444 Unchecked 2
18358728 10.1016/j.bmc.2008.03.006 DNA 1
18358728 10.1016/j.bmc.2008.03.006 MIA PaCa-2 1
18358728 10.1016/j.bmc.2008.03.006 WI-38 1
18358728 10.1016/j.bmc.2008.03.006 MCF7 1
18976907 10.1016/j.bmcl.2008.09.097 Unchecked 1
30108734 10.1039/C7MD00353F SMMC-7721 1
30108734 10.1039/C7MD00353F MGC-803 1
30108734 10.1039/C7MD00353F MCF7 1
27161177 10.1016/j.ejmech.2016.03.078 Unchecked 1
30429096 10.1016/j.bmc.2018.11.004 No relevant target 1
32438199 10.1016/j.ejmech.2020.112349 MGC-803 1
18358728 10.1016/j.bmc.2008.03.006 SW-620 1
18358728 10.1016/j.bmc.2008.03.006 HeLa 1

Data from ChEMBL 36 via Core Engine