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Compound Detail

CHEMBL2203744

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CN(C(=S)NN=C(c1ccccn1)c1ccccn1)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2203744
Phase Preclinical
Structure Type MOL
InChI Key GNLZNQJBZNOUBM-UHFFFAOYSA-N
13
Targets
22
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

353.5
MW (Da)
3.37
ALogP
4
HBA
1
HBD
53.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N5S
MW 353.50
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.34

Activity Summary

IC50 21 meas. best 8.4
Ki 1 meas. best 7.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 8.4 8.4 4.0 1
MIA PaCa-2
CHEMBL614725
 IC50 8.3 8.3 5.0 1
DMS-53
CHEMBL1075434
 IC50 8.1 8.1 8.0 1
Unchecked
CHEMBL612545
 Ki 7.99 7.99 10.2 1
SK-N-MC
CHEMBL614163
 IC50 7.89 7.89 13.0 1
Capan-2
CHEMBL1075417
 IC50 7.7 7.7 20.0 1
Unchecked
CHEMBL612545
 IC50 7.68 6.6543 21.0 7
PANC-1
CHEMBL614139
 IC50 7.52 7.52 30.0 1
HGC-27
CHEMBL1075463
 IC50 7.16 7.16 70.0 1
PC-3
CHEMBL390
 IC50 6.92 6.915 120.0 2
MGC-803
CHEMBL3706566
 IC50 6.78 6.78 166.0 1
CFPAC-1
CHEMBL613506
 IC50 6.69 6.69 203.0 1
GES1
CHEMBL4296415
 IC50 6.36 6.33 440.0 2
Metallo-beta-lactamase type 2
CHEMBL1667695
 IC50 4.87 4.87 13600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 4.0 nM 8.4 Antiproliferative activity at human A549 cells after 72 hrs by MTT assay 22861499
MIA PaCa-2 IC50 = 5.0 nM 8.3 Cytotoxicity against human MIAPaCa2 cells incubated for 24 hrs by MTT assay 30904782
DMS-53 IC50 = 8.0 nM 8.1 Antiproliferative activity at human DMS53 cells after 72 hrs by MTT assay 22861499
Unchecked Ki = 10.2 nM 7.99 Competitive inhibition of bacterial NDM-1 expressed in Escherichia coli BL21 (DE... 33862468
SK-N-MC IC50 = 13.0 nM 7.89 Antiproliferative activity at human SK-N-MC cells after 72 hrs by MTT assay 22861499
Capan-2 IC50 = 20.0 nM 7.7 Cytotoxicity against human Capan2 cells incubated for 24 hrs by MTT assay 30904782
Unchecked IC50 = 21.0 nM 7.68 Inhibition of bacterial NDM-1 expressed in Escherichia coli BL21 (DE3) using mer... 33862468
PANC-1 IC50 = 30.0 nM 7.52 Cytotoxicity against human PANC1 cells incubated for 24 hrs by MTT assay 30904782
HGC-27 IC50 = 70.0 nM 7.16 Antiproliferative activity against human HGC-27 cells assessed as reduction in c... 32438199
Unchecked IC50 = 75.0 nM 7.12 Inhibition of bacterial ImiS expressed in Escherichia coli BL21 (DE3) using mero... 33862468
Unchecked IC50 = 110.0 nM 6.96 Inhibition of bacterial VIM-2 expressed in Escherichia coli BL21 (DE3) using mer... 33862468
PC-3 IC50 = 120.0 nM 6.92 Antiproliferative activity against human PC3 cells assessed as reduction in cell... 31614257
PC-3 IC50 = 122.0 nM 6.91 Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... 33153765
MGC-803 IC50 = 166.0 nM 6.78 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 32438199
CFPAC-1 IC50 = 203.0 nM 6.69 Cytotoxicity against human CFPAC-1 cells incubated for 24 hrs by MTT assay 30904782
Unchecked IC50 = 280.0 nM 6.55 Inhibition of bacterial IMP-1 using meropenem as substrate incubated for 1 hr by... 33862468
GES1 IC50 = 440.0 nM 6.36 Antiproliferative activity against human GES-1 cells assessed as reduction in ce... 31614257
GES1 IC50 = 498.0 nM 6.3 Cytotoxicity against human GES1 cells assessed as reduction in cell viability in... 32438199
Unchecked IC50 = 710.0 nM 6.15 Antiproliferative activity against human WPMY-1 cells assessed as reduction in c... 31614257
Unchecked IC50 = 711.0 nM 6.15 Cytotoxicity against human WPMY-1 cell line cells assessed as inhibition of cell... 33153765

Literature References

PubMed DOI Target Context # Activities
33862468 10.1016/j.bmc.2021.116128 Unchecked 29
33862468 10.1016/j.bmc.2021.116128 Escherichia coli 21
33862468 10.1016/j.bmc.2021.116128 Klebsiella pneumoniae 8
27524608 10.1021/acs.jmedchem.6b01050 Unchecked 6
27524608 10.1021/acs.jmedchem.6b01050 KB-V1 6
27524608 10.1021/acs.jmedchem.6b01050 NON-PROTEIN TARGET 3
31614257 10.1016/j.ejmech.2019.111764 Unchecked 3
33862468 10.1016/j.bmc.2021.116128 Metallo-beta-lactamase 2
22861499 10.1021/jm300768u SK-N-MC 2
33862468 10.1016/j.bmc.2021.116128 No relevant target 2
22861499 10.1021/jm300768u A549 2
30904782 10.1016/j.ejmech.2019.03.024 Capan-2 1
32438199 10.1016/j.ejmech.2020.112349 HGC-27 1
32438199 10.1016/j.ejmech.2020.112349 Unchecked 1
33862468 10.1016/j.bmc.2021.116128 Vero C1008 1
31614257 10.1016/j.ejmech.2019.111764 PC-3 1
31614257 10.1016/j.ejmech.2019.111764 GES1 1
30904782 10.1016/j.ejmech.2019.03.024 CFPAC-1 1
30904782 10.1016/j.ejmech.2019.03.024 MIA PaCa-2 1
27524608 10.1021/acs.jmedchem.6b01050 KB 3-1 1

Data from ChEMBL 36 via Core Engine