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Compound Detail

CHEMBL447255

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N#C/C(=C\c1ccccn1)c1nc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL447255
Phase Preclinical
Structure Type MOL
InChI Key UOIYATIRBXLMKX-PKNBQFBNSA-N
10
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
3.02
ALogP
3
HBA
1
HBD
65.4
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 C15H10N4
MW 246.27
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.68

Activity Summary

IC50 13 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SISO
CHEMBL613527
 IC50 5.72 5.72 1910.0 1
5637
CHEMBL612565
 IC50 5.64 5.64 2280.0 1
RT-4
CHEMBL614884
 IC50 5.57 5.57 2680.0 1
A-427
CHEMBL614515
 IC50 5.55 5.55 2840.0 1
KYSE-510
CHEMBL613868
 IC50 5.43 5.43 3670.0 1
DAN-G
CHEMBL614033
 IC50 5.43 5.43 3670.0 1
RT-112
CHEMBL614145
 IC50 5.33 5.33 4730.0 1
YAPC
CHEMBL612815
 IC50 5.18 5.18 6580.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.17 5.0933 6820.0 3
MCF7
CHEMBL387
 IC50 5.09 5.09 8140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SISO IC50 = 1910.0 nM 5.72 Cytotoxicity against human SISO cells after 96 hrs by microtiter assay 18187237
5637 IC50 = 2280.0 nM 5.64 Cytotoxicity against human 5637 cells after 96 hrs by microtiter assay 18187237
RT-4 IC50 = 2680.0 nM 5.57 Cytotoxicity against human RT4 cells after 96 hrs by microtiter assay 18187237
A-427 IC50 = 2840.0 nM 5.55 Cytotoxicity against human A427 cells after 96 hrs by microtiter assay 18187237
KYSE-510 IC50 = 3670.0 nM 5.43 Cytotoxicity against human KYSE510 cells after 96 hrs by microtiter assay 18187237
DAN-G IC50 = 3670.0 nM 5.43 Cytotoxicity against human DAN-G cells after 96 hrs by microtiter assay 18187237
RT-112 IC50 = 4730.0 nM 5.33 Cytotoxicity against human RT112 cells after 96 hrs by microtiter assay 18187237
YAPC IC50 = 6580.0 nM 5.18 Cytotoxicity against human YAPC cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 6820.0 nM 5.17 Cytotoxicity against human KYSE70 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 7420.0 nM 5.13 Cytotoxicity against human LCLC-103H cells after 96 hrs by microtiter assay 18187237
MCF7 IC50 = 8140.0 nM 5.09 Cytotoxicity against human MCF7 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 10540.0 nM 4.98 Cytotoxicity against human KYSE520 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
18187237 10.1016/j.ejmech.2007.11.017 Enterococcus hirae 1
18187237 10.1016/j.ejmech.2007.11.017 Staphylococcus aureus 1
18187237 10.1016/j.ejmech.2007.11.017 Staphylococcus epidermidis 1

Data from ChEMBL 36 via Core Engine