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Compound Detail

CHEMBL519890

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COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL519890
Phase Preclinical
Structure Type MOL
InChI Key XVUNWYWWSXGZHM-CSKARUKUSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
3.70
ALogP
4
HBA
1
HBD
61.7
PSA (Ų)
0.74
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 C15H11N3OS
MW 281.34
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.44

Activity Summary

IC50 11 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.28 4.96 5240.0 3
A-427
CHEMBL614515
 IC50 5.14 5.14 7190.0 1
KYSE-510
CHEMBL613868
 IC50 4.92 4.92 11960.0 1
MCF7
CHEMBL387
 IC50 4.88 4.88 13250.0 1
DAN-G
CHEMBL614033
 IC50 4.86 4.86 13810.0 1
RT-112
CHEMBL614145
 IC50 4.83 4.83 14720.0 1
RT-4
CHEMBL614884
 IC50 4.67 4.67 21200.0 1
5637
CHEMBL612565
 IC50 4.5 4.5 31940.0 1
SISO
CHEMBL613527
 IC50 4.43 4.43 36840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 5240.0 nM 5.28 Cytotoxicity against human LCLC-103H cells after 96 hrs by microtiter assay 18187237
A-427 IC50 = 7190.0 nM 5.14 Cytotoxicity against human A427 cells after 96 hrs by microtiter assay 18187237
KYSE-510 IC50 = 11960.0 nM 4.92 Cytotoxicity against human KYSE510 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 12180.0 nM 4.91 Cytotoxicity against human KYSE70 cells after 96 hrs by microtiter assay 18187237
MCF7 IC50 = 13250.0 nM 4.88 Cytotoxicity against human MCF7 cells after 96 hrs by microtiter assay 18187237
DAN-G IC50 = 13810.0 nM 4.86 Cytotoxicity against human DAN-G cells after 96 hrs by microtiter assay 18187237
RT-112 IC50 = 14720.0 nM 4.83 Cytotoxicity against human RT112 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 20500.0 nM 4.69 Cytotoxicity against human KYSE520 cells after 96 hrs by microtiter assay 18187237
RT-4 IC50 = 21200.0 nM 4.67 Cytotoxicity against human RT4 cells after 96 hrs by microtiter assay 18187237
5637 IC50 = 31940.0 nM 4.5 Cytotoxicity against human 5637 cells after 96 hrs by microtiter assay 18187237
SISO IC50 = 36840.0 nM 4.43 Cytotoxicity against human SISO 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