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Compound Detail

CHEMBL452337

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N#C/C(=C\c1ccncc1)c1nc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL452337
Phase Preclinical
Structure Type MOL
InChI Key UAYSGZKWDMQVHC-FMIVXFBMSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
15
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 -1.57

Activity Summary

IC50 11 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.05 5.05 9000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.71 4.57 19660.0 2
HeLa
CHEMBL399
 IC50 4.68 4.68 21000.0 1
A-427
CHEMBL614515
 IC50 4.58 4.58 26250.0 1
5637
CHEMBL612565
 IC50 4.51 4.51 31220.0 1
RT-112
CHEMBL614145
 IC50 4.51 4.51 30700.0 1
RT-4
CHEMBL614884
 IC50 4.4 4.4 40140.0 1
SW-620
CHEMBL612262
 IC50 4.38 4.38 42000.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.24 4.24 57000.0 1
NCI-H460
CHEMBL396
 IC50 4.11 4.11 78000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 9000.0 nM 5.05 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 20207049
NON-PROTEIN TARGET IC50 = 19660.0 nM 4.71 Cytotoxicity against human LCLC-103H cells after 96 hrs by microtiter assay 18187237
HeLa IC50 = 21000.0 nM 4.68 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 20207049
A-427 IC50 = 26250.0 nM 4.58 Cytotoxicity against human A427 cells after 96 hrs by microtiter assay 18187237
RT-112 IC50 = 30700.0 nM 4.51 Cytotoxicity against human RT112 cells after 96 hrs by microtiter assay 18187237
5637 IC50 = 31220.0 nM 4.51 Cytotoxicity against human 5637 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 37150.0 nM 4.43 Cytotoxicity against human KYSE70 cells after 96 hrs by microtiter assay 18187237
RT-4 IC50 = 40140.0 nM 4.4 Cytotoxicity against human RT4 cells after 96 hrs by microtiter assay 18187237
SW-620 IC50 = 42000.0 nM 4.38 Cytotoxicity against human SW620 cells after 72 hrs by MTT assay 20207049
MIA PaCa-2 IC50 = 57000.0 nM 4.24 Cytotoxicity against human MIAPaCa2 cells after 72 hrs by MTT assay 20207049
NCI-H460 IC50 = 78000.0 nM 4.11 Cytotoxicity against human H460 cells after 72 hrs by MTT assay 20207049

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
20207049 10.1016/j.ejmech.2010.02.022 HeLa 1
20207049 10.1016/j.ejmech.2010.02.022 MIA PaCa-2 1
20207049 10.1016/j.ejmech.2010.02.022 SW-620 1
20207049 10.1016/j.ejmech.2010.02.022 MCF7 1
20207049 10.1016/j.ejmech.2010.02.022 NCI-H460 1

Data from ChEMBL 36 via Core Engine