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Compound Detail

CHEMBL505911

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N#C/C(=C\c1ccccn1)c1nc2cccnc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL505911
Phase Preclinical
Structure Type MOL
InChI Key SOAWKHXLKZRVRB-CSKARUKUSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

247.3
MW (Da)
2.42
ALogP
4
HBA
1
HBD
78.2
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 C14H9N5
MW 247.26
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.59

Activity Summary

IC50 12 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5637
CHEMBL612565
 IC50 5.41 5.41 3900.0 1
A-427
CHEMBL614515
 IC50 5.29 5.29 5150.0 1
SISO
CHEMBL613527
 IC50 5.26 5.26 5530.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.13 5.1067 7370.0 3
DAN-G
CHEMBL614033
 IC50 5.1 5.1 7970.0 1
RT-112
CHEMBL614145
 IC50 5.09 5.09 8180.0 1
MCF7
CHEMBL387
 IC50 5.08 5.08 8280.0 1
YAPC
CHEMBL612815
 IC50 5.05 5.05 8890.0 1
RT-4
CHEMBL614884
 IC50 5.0 5.0 10040.0 1
KYSE-510
CHEMBL613868
 IC50 4.86 4.86 13880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5637 IC50 = 3900.0 nM 5.41 Cytotoxicity against human 5637 cells after 96 hrs by microtiter assay 18187237
A-427 IC50 = 5150.0 nM 5.29 Cytotoxicity against human A427 cells after 96 hrs by microtiter assay 18187237
SISO IC50 = 5530.0 nM 5.26 Cytotoxicity against human SISO cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 7370.0 nM 5.13 Cytotoxicity against human LCLC-103H cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 7980.0 nM 5.1 Cytotoxicity against human KYSE520 cells after 96 hrs by microtiter assay 18187237
DAN-G IC50 = 7970.0 nM 5.1 Cytotoxicity against human DAN-G cells after 96 hrs by microtiter assay 18187237
RT-112 IC50 = 8180.0 nM 5.09 Cytotoxicity against human RT112 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 8140.0 nM 5.09 Cytotoxicity against human KYSE70 cells after 96 hrs by microtiter assay 18187237
MCF7 IC50 = 8280.0 nM 5.08 Cytotoxicity against human MCF7 cells after 96 hrs by microtiter assay 18187237
YAPC IC50 = 8890.0 nM 5.05 Cytotoxicity against human YAPC cells after 96 hrs by microtiter assay 18187237
RT-4 IC50 = 10040.0 nM 5.0 Cytotoxicity against human RT4 cells after 96 hrs by microtiter assay 18187237
KYSE-510 IC50 = 13880.0 nM 4.86 Cytotoxicity against human KYSE510 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 No relevant target 1
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