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Compound Detail

CHEMBL4789856

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C/C(=N\Nc1nc2ccccc2s1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4789856
Phase Preclinical
Structure Type MOL
InChI Key WKVJAFTUYKOSOR-LICLKQGHSA-N
8
Targets
19
Activities
3
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

268.4
MW (Da)
3.53
ALogP
5
HBA
1
HBD
50.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12N4S
MW 268.35
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -2.30

Activity Summary

IC50 16 meas. best 7.91
Kd 2 meas. best 6.92
EC50 1 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MES-SA/Dx5
CHEMBL613827
 IC50 7.91 7.46 12.3 4
Unchecked
CHEMBL612545
 IC50 7.52 7.515 30.2 2
TOV112D
CHEMBL3707166
 EC50 7.26 7.26 55.0 1
A2780
CHEMBL614004
 IC50 7.05 7.04 89.1 2
No relevant target
CHEMBL2362975
 Kd 6.92 6.885 119.0 2
MES-SA
CHEMBL614343
 IC50 6.7 6.645 200.0 4
KB-V1
CHEMBL4296451
 IC50 6.55 6.54 280.0 2
KB 3-1
CHEMBL614590
 IC50 6.47 6.45 340.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MES-SA/Dx5 IC50 = 12.3 nM 7.91 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
MES-SA/Dx5 IC50 = 14.0 nM 7.85 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
Unchecked IC50 = 30.2 nM 7.52 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
Unchecked IC50 = 31.0 nM 7.51 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
TOV112D EC50 = 55.0 nM 7.26 Growth inhibition of human TOV112D cells harbouring p53 R175H mutant incubated f... 33538587
MES-SA/Dx5 IC50 = 83.18 nM 7.08 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
A2780 IC50 = 89.13 nM 7.05 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
A2780 IC50 = 94.0 nM 7.03 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
MES-SA/Dx5 IC50 = 100.0 nM 7.0 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
No relevant target Kd = 119.0 nM 6.92 Binding affinity to Zn(II)+ incubated for 60 mins using FluoZin-3 by fuorescence... 33538587
No relevant target Kd = 141.0 nM 6.85 Binding affinity to Zn(II)+ incubated for 60 mins using RhodZin-3 by fuorescence... 33538587
MES-SA IC50 = 200.0 nM 6.7 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
MES-SA IC50 = 218.78 nM 6.66 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
MES-SA IC50 = 239.88 nM 6.62 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
MES-SA IC50 = 250.0 nM 6.6 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177
KB-V1 IC50 = 280.0 nM 6.55 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
KB-V1 IC50 = 295.12 nM 6.53 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
KB 3-1 IC50 = 340.0 nM 6.47 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
KB 3-1 IC50 = 371.54 nM 6.43 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177

Literature References

PubMed DOI Target Context # Activities
27161177 10.1016/j.ejmech.2016.03.078 MES-SA/Dx5 5
27161177 10.1016/j.ejmech.2016.03.078 MES-SA 4
33538587 10.1021/acs.jmedchem.0c01360 Unchecked 3
27161177 10.1016/j.ejmech.2016.03.078 Unchecked 3
27161177 10.1016/j.ejmech.2016.03.078 A2780 2
27161177 10.1016/j.ejmech.2016.03.078 KB-V1 2
33538587 10.1021/acs.jmedchem.0c01360 No relevant target 2
33538587 10.1021/acs.jmedchem.0c01360 TOV112D 2
27161177 10.1016/j.ejmech.2016.03.078 KB 3-1 2
33538587 10.1021/acs.jmedchem.0c01360 NCI-H1299 2
33538587 10.1021/acs.jmedchem.0c01360 ADMET 2
27161177 10.1016/j.ejmech.2016.03.078 HFF 1
33538587 10.1021/acs.jmedchem.0c01360 NCI-H460 1
33538587 10.1021/acs.jmedchem.0c01360 Mu-type opioid receptor 1
33538587 10.1021/acs.jmedchem.0c01360 Voltage-gated inwardly rectifying potassium channel KCNH2 1
33538587 10.1021/acs.jmedchem.0c01360 5-hydroxytryptamine receptor 2A 1
33538587 10.1021/acs.jmedchem.0c01360 Sodium-dependent noradrenaline transporter 1
33538587 10.1021/acs.jmedchem.0c01360 MDA-MB-468 1

Data from ChEMBL 36 via Core Engine