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Compound Detail

CHEMBL486867

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N#C/C(=C\c1ccsc1)c1nc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486867
Phase Preclinical
Structure Type MOL
InChI Key WZXXDFREJIPPRV-YRNVUSSQSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
3.69
ALogP
3
HBA
1
HBD
52.5
PSA (Ų)
0.71
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 C14H9N3S
MW 251.31
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -2.27

Activity Summary

IC50 12 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.43 5.02 3750.0 3
A-427
CHEMBL614515
 IC50 5.19 5.19 6390.0 1
RT-4
CHEMBL614884
 IC50 5.11 5.11 7820.0 1
RT-112
CHEMBL614145
 IC50 4.88 4.88 13330.0 1
5637
CHEMBL612565
 IC50 4.85 4.85 14070.0 1
MCF7
CHEMBL387
 IC50 4.84 4.84 14440.0 1
DAN-G
CHEMBL614033
 IC50 4.8 4.8 15660.0 1
KYSE-510
CHEMBL613868
 IC50 4.64 4.64 23040.0 1
SISO
CHEMBL613527
 IC50 4.62 4.62 23770.0 1
YAPC
CHEMBL612815
 IC50 4.54 4.54 28950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 3750.0 nM 5.43 Cytotoxicity against human LCLC-103H cells after 96 hrs by microtiter assay 18187237
A-427 IC50 = 6390.0 nM 5.19 Cytotoxicity against human A427 cells after 96 hrs by microtiter assay 18187237
RT-4 IC50 = 7820.0 nM 5.11 Cytotoxicity against human RT4 cells after 96 hrs by microtiter assay 18187237
RT-112 IC50 = 13330.0 nM 4.88 Cytotoxicity against human RT112 cells after 96 hrs by microtiter assay 18187237
5637 IC50 = 14070.0 nM 4.85 Cytotoxicity against human 5637 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 14550.0 nM 4.84 Cytotoxicity against human KYSE520 cells after 96 hrs by microtiter assay 18187237
MCF7 IC50 = 14440.0 nM 4.84 Cytotoxicity against human MCF7 cells after 96 hrs by microtiter assay 18187237
DAN-G IC50 = 15660.0 nM 4.8 Cytotoxicity against human DAN-G cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 16040.0 nM 4.79 Cytotoxicity against human KYSE70 cells after 96 hrs by microtiter assay 18187237
KYSE-510 IC50 = 23040.0 nM 4.64 Cytotoxicity against human KYSE510 cells after 96 hrs by microtiter assay 18187237
SISO IC50 = 23770.0 nM 4.62 Cytotoxicity against human SISO cells after 96 hrs by microtiter assay 18187237
YAPC IC50 = 28950.0 nM 4.54 Cytotoxicity against human YAPC cells after 96 hrs by microtiter assay 18187237

Literature References

PubMed DOI Target Context # Activities
18187237 10.1016/j.ejmech.2007.11.017 NON-PROTEIN TARGET 3
18187237 10.1016/j.ejmech.2007.11.017 RT-4 1
18187237 10.1016/j.ejmech.2007.11.017 RT-112 1
18187237 10.1016/j.ejmech.2007.11.017 5637 1
18187237 10.1016/j.ejmech.2007.11.017 KYSE-510 1
18187237 10.1016/j.ejmech.2007.11.017 YAPC 1
18187237 10.1016/j.ejmech.2007.11.017 DAN-G 1
18187237 10.1016/j.ejmech.2007.11.017 SISO 1
18187237 10.1016/j.ejmech.2007.11.017 MCF7 1
18187237 10.1016/j.ejmech.2007.11.017 A-427 1

Data from ChEMBL 36 via Core Engine