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Compound Detail

CHEMBL391411

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O=C(N/N=C/c1ccc(O)c(O)c1)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391411
Phase Preclinical
Structure Type MOL
InChI Key AGGRVUVLUGVNPX-OVCLIPMQSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
1.57
ALogP
5
HBA
4
HBD
102.2
PSA (Ų)
0.39
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 C14H12N2O4
MW 272.26
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.82

Activity Summary

IC50 8 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 5.59 5.59 2545.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.5 5.182 3150.0 5
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 4.58 4.37 26000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 2545.0 nM 5.59 Inhibition of human N- terminal GST-tagged TrkA cytoplasmic domain (436 to 790 r... 27856237
NON-PROTEIN TARGET IC50 = 3150.0 nM 5.5 Cytotoxicity against human A549 cells assessed as reduction in cell proliferatio... 27856237
NON-PROTEIN TARGET IC50 = 4740.0 nM 5.32 Cytotoxicity against human MIAPaCa2 cells assessed as reduction in cell prolifer... 27856237
NON-PROTEIN TARGET IC50 = 8860.0 nM 5.05 Cytotoxicity against human SK-MEL-2 cells assessed as reduction in cell prolifer... 27856237
NON-PROTEIN TARGET IC50 = 9140.0 nM 5.04 Cytotoxicity against human SKOV3 cells assessed as reduction in cell proliferati... 27856237
NON-PROTEIN TARGET IC50 = 10030.0 nM 5.0 Cytotoxicity against human HCT15 cells assessed as reduction in cell proliferati... 27856237
Human immunodeficiency virus type 1 integrase IC50 = 26000.0 nM 4.58 Inhibition of HIV1 integrase strand transfer activity 17502148
Human immunodeficiency virus type 1 integrase IC50 = 70000.0 nM 4.16 Inhibition of HIV1 integrase 3'-end processing activity 17502148

Literature References

PubMed DOI Target Context # Activities
27856237 10.1016/j.bmc.2016.11.005 NON-PROTEIN TARGET 5
17502148 10.1016/j.bmc.2007.04.041 Human immunodeficiency virus type 1 integrase 2
27856237 10.1016/j.bmc.2016.11.005 High affinity nerve growth factor receptor 2

Data from ChEMBL 36 via Core Engine