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Compound Detail

CHEMBL3105848

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O=C(/C=C/c1cccnc1)c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3105848
Phase Preclinical
Structure Type MOL
InChI Key UOWGYMNWMDNSTL-ONEGZZNKSA-N
8
Targets
18
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

210.2
MW (Da)
2.37
ALogP
3
HBA
0
HBD
42.9
PSA (Ų)
0.58
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 C13H10N2O
MW 210.24
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.66

Activity Summary

IC50 17 meas. best 5.85
Ki 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 5.85 4.9 1400.0 5
Epithelial cell
CHEMBL614488
 IC50 5.85 5.85 1400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.82 5.1775 1500.0 4
K562
CHEMBL385
 IC50 5.5 5.5 3200.0 1
MDA-MB-231
CHEMBL400
 IC50 5.33 5.33 4700.0 1
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3
CHEMBL2331053
 IC50 4.64 4.6267 22900.0 3
HeLa
CHEMBL399
 IC50 4.62 4.62 24000.0 1
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3
CHEMBL2331053
 Ki 4.6 4.6 25100.0 1
A549
CHEMBL392
 IC50 4.32 4.32 48000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epithelial cell IC50 = 1400.0 nM 5.85 Cytotoxicity against human Epithelial cell assessed as cell growth inhibition 32679452
Jurkat IC50 = 1400.0 nM 5.85 Growth inhibition of human Jurkat cells expressing inducible FLAG-tagged PFKFB i... -
NON-PROTEIN TARGET IC50 = 1500.0 nM 5.82 Growth inhibition of human NHBE cells immortalized with human telomerase and lar... -
K562 IC50 = 3200.0 nM 5.5 Growth inhibition of human K562 cells incubated for 48 hrs by trypan blue dye ex... -
NON-PROTEIN TARGET IC50 = 4500.0 nM 5.35 Growth inhibition of human HL60 cells incubated for 48 hrs by trypan blue dye ex... -
MDA-MB-231 IC50 = 4700.0 nM 5.33 Growth inhibition of human MDA-MB-231 cells incubated for 48 hrs by trypan blue ... -
Jurkat IC50 = 8900.0 nM 5.05 Growth inhibition of human Jurkat cells expressing un-altered PFKFB expression i... -
NON-PROTEIN TARGET IC50 = 15000.0 nM 4.82 Growth inhibition of human CRL11174 cells incubated for 48 hrs by trypan blue dy... -
NON-PROTEIN TARGET IC50 = 19000.0 nM 4.72 Growth inhibition of mouse LLC cells incubated for 48 hrs by trypan blue dye exc... -
Jurkat IC50 = 19300.0 nM 4.71 Growth inhibition of human Jurkat cells expressing inducible FLAG-tagged PFKFB i... -
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 IC50 = 22900.0 nM 4.64 Inhibition of PFKFB3 (unknown origin) 25288186
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 IC50 = 22900.0 nM 4.64 Inhibition of PFKFB3 (unknown origin) 32679452
HeLa IC50 = 24000.0 nM 4.62 Growth inhibition of human HeLa cells incubated for 48 hrs by trypan blue dye ex... -
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 IC50 = 25000.0 nM 4.6 Inhibition of PFKFB3 (unknown origin) 24398380
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 Ki = 25100.0 nM 4.6 Mixed type inhibition of human PFKFB3 expressed in Escherichia coli BL21 (DE3) a... -
Jurkat IC50 = 26000.0 nM 4.58 Growth inhibition of PFKFB3+/-ht/LT/Ras human Jurkat cells and incubated for 48 ... -
A549 IC50 = 48000.0 nM 4.32 Growth inhibition of human A549 cells incubated for 48 hrs by trypan blue dye ex... -
Jurkat IC50 = 49000.0 nM 4.31 Growth inhibition of PFKFB3+/+ht/LT/Ras human Jurkat cells and incubated for 48 ... -

Literature References

PubMed DOI Target Context # Activities
30996799 10.1021/acsmedchemlett.8b00593 EA.hy 926 7
24398380 10.1016/j.bmc.2013.12.041 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
25288186 10.1016/j.bmcl.2014.09.041 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 1
25849762 10.1021/acs.jmedchem.5b00352 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
32679452 10.1016/j.ejmech.2020.112612 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 1
32679452 10.1016/j.ejmech.2020.112612 Epithelial cell 1

Data from ChEMBL 36 via Core Engine