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Compound Detail

CHEMBL17331

PD-169316
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O=[N+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17331
Name PD-169316
Phase Preclinical
Structure Type MOL
InChI Key BGIYKDUASORTBB-UHFFFAOYSA-N
8
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
4.85
ALogP
4
HBA
1
HBD
84.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13FN4O2
MW 360.35
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.40

Activity Summary

IC50 14 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 7.3 7.3 50.0 1
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 IC50 7.16 7.16 70.0 1
MAP kinase p38
CHEMBL2094115
 IC50 7.05 7.05 89.0 1
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 7.05 7.05 89.0 1
Tyrosinase
CHEMBL5346
 IC50 7.05 7.05 89.0 1
Unchecked
CHEMBL612545
 IC50 7.05 7.05 89.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.5 5.3714 3162.3 7
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 50.0 nM 7.3 Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human m... -
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 70.0 nM 7.16 Inhibition of amino terminal HA-tagged human RIPK2 transfected in mouse AML12 ce... 37857324
Unchecked IC50 = 89.0 nM 7.05 Inhibition of p38 MAP kinase 18077363
Tyrosinase IC50 = 89.0 nM 7.05 Inhibition of tyrosinase in mouse B16F10 cells assessed as reduction in melanin ... 29763564
Mitogen-activated protein kinase 14 IC50 = 89.0 nM 7.05 Inhibition of p38 alpha (unknown origin) 33601311
MAP kinase p38 IC50 = 89.0 nM 7.05 Inhibition of p38-MAPK (unknown origin) 37857324
Plasmodium falciparum IC50 = 3162.28 nM 5.5 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 3162.28 nM 5.5 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 3981.07 nM 5.4 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 3981.07 nM 5.4 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 5011.87 nM 5.3 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 5011.87 nM 5.3 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 6309.57 nM 5.2 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 8000.0 nM 5.1 Inhibitory activity against 5-lipoxygenase enzyme from RBL-1 cells -

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase Nek7 2
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin A 2
23398362 10.1042/bj20121418 Casein kinase I isoform gamma-3 2
- 10.1016/0960-894X(95)00189-Z Polyunsaturated fatty acid 5-lipoxygenase 2
23398362 10.1042/bj20121418 Calcium/calmodulin-dependent protein kinase type 1D 2
23398362 10.1042/bj20121418 Death-associated protein kinase 1 2
23398362 10.1042/bj20121418 Ephrin type-A receptor 4 2
23398362 10.1042/bj20121418 Ephrin type-A receptor 5 2
23398362 10.1042/bj20121418 SRSF protein kinase 3 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase 4 2
23398362 10.1042/bj20121418 Inhibitor of nuclear factor kappa-B kinase subunit alpha 2

Data from ChEMBL 36 via Core Engine