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Compound Detail

CHEMBL119235

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Cc1nc(/N=N/c2ccc(C(=O)O)cc2)c(COP(=O)(O)O)c(C=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL119235
Phase Preclinical
Structure Type MOL
InChI Key NPBWMMRUXMTIRC-ISLYRVAYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

395.3
MW (Da)
2.63
ALogP
8
HBA
4
HBD
179.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14N3O8P
MW 395.26
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.19

Activity Summary

IC50 10 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 1
CHEMBL2530
 IC50 8.03 7.7 9.4 2
P2X purinoceptor 1
CHEMBL5496
 IC50 7.52 7.52 30.0 1
P2X purinoceptor 3
CHEMBL4824
 IC50 6.85 6.85 140.0 1
P2X purinoceptor 7
CHEMBL4805
 IC50 6.22 6.22 600.0 1
14-3-3 protein zeta/delta
CHEMBL4105899
 IC50 5.03 5.03 9300.0 2
P2X purinoceptor 2
CHEMBL2135
 IC50 4.92 4.92 11900.0 1
14-3-3 protein gamma
CHEMBL1293296
 IC50 4.79 4.79 16400.0 1
P2Y purinoceptor 1
CHEMBL5720
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 1 IC50 = 9.4 nM 8.03 Inhibition of inward ion current elicited by ATP at P2X1 receptor expressed in X... 11462975
P2X purinoceptor 1 IC50 = 30.0 nM 7.52 Antagonist activity at recombinant mouse P2X1 receptor expressed in Xenopus oocy... 24246730
P2X purinoceptor 1 IC50 = 43.0 nM 7.37 Antagonist activity at recombinant rat P2X1 receptor expressed in Xenopus oocyte... 24246730
P2X purinoceptor 3 IC50 = 140.0 nM 6.85 Inhibition of inward ion current elicited by ATP was determined at recombinant P... 11462975
P2X purinoceptor 7 IC50 = 600.0 nM 6.22 Antagonist activity at P2X7 receptor (unknown origin) 23510563
14-3-3 protein zeta/delta IC50 = 9300.0 nM 5.03 Inhibition of PRAS40 binding to human GST-tagged 14-3-3 protein zeta/delta expre... 29328660
14-3-3 protein zeta/delta IC50 = 9300.0 nM 5.03 Binding affinity to GST-tagged 14-3-3-zeta (unknown origin) expressed in Escheri... 28968506
P2X purinoceptor 2 IC50 = 11900.0 nM 4.92 Inhibition of inward ion current elicited by ATP at P2X2 receptor expressed in X... 11462975
14-3-3 protein gamma IC50 = 16400.0 nM 4.79 Binding affinity to GST-tagged 14-3-3-gamma (unknown origin) expressed in Escher... 28968506
P2Y purinoceptor 1 IC50 = 100000.0 nM 4.0 Inhibition of 10 nM 2-MeS-ADP-stimulated phospholipase C in turkey erythrocyte m... 11462975

Literature References

PubMed DOI Target Context # Activities
24246730 10.1016/j.ejmech.2013.10.026 P2X purinoceptor 1 2
11462975 10.1021/jm9904203 P2X purinoceptor 1 1
11462975 10.1021/jm9904203 P2X purinoceptor 2 1
11462975 10.1021/jm9904203 P2X purinoceptor 3 1
11462975 10.1021/jm9904203 P2Y purinoceptor 1 1
23510563 10.1016/j.bmc.2013.01.073 P2X purinoceptor 7 1
29328660 10.1021/acs.jmedchem.7b01780 14-3-3 protein zeta/delta 1
28968506 10.1021/acs.jmedchem.7b00574 14-3-3 protein zeta/delta 1
28968506 10.1021/acs.jmedchem.7b00574 14-3-3 protein gamma 1

Data from ChEMBL 36 via Core Engine