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Compound Detail

CHEMBL239151

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O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239151
Phase Preclinical
Structure Type MOL
InChI Key JPNWHMPVXHYIKN-NCOIDOBVSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

710.3
MW (Da)
-4.31
ALogP
19
HBA
9
HBD
357.9
PSA (Ų)
0.09
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H25N4O20P3
MW 710.33
Aromatic Rings 2
Heavy Atoms 45
NP-Likeness 0.82

Activity Summary

EC50 9 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2Y purinoceptor 6
CHEMBL4714
 EC50 6.57 6.57 270.0 3
P2Y purinoceptor 4
CHEMBL2123
 EC50 6.06 6.06 870.0 3
P2Y purinoceptor 2
CHEMBL4398
 EC50 5.88 5.88 1310.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2Y purinoceptor 6 EC50 = 270.0 nM 6.57 Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed... 18514530
P2Y purinoceptor 6 EC50 = 270.0 nM 6.57 Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 ce... 20446735
P2Y purinoceptor 6 EC50 = 270.0 nM 6.57 Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 ce... 26161252
P2Y purinoceptor 4 EC50 = 870.0 nM 6.06 Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed... 18514530
P2Y purinoceptor 4 EC50 = 870.0 nM 6.06 Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 ce... 20446735
P2Y purinoceptor 4 EC50 = 870.0 nM 6.06 Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 ce... 26161252
P2Y purinoceptor 2 EC50 = 1310.0 nM 5.88 Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed... 18514530
P2Y purinoceptor 2 EC50 = 1310.0 nM 5.88 Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 ce... 20446735
P2Y purinoceptor 2 EC50 = 1310.0 nM 5.88 Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 ce... 26161252

Literature References

PubMed DOI Target Context # Activities
18514530 10.1016/j.bmc.2008.05.013 P2Y purinoceptor 2 1
18514530 10.1016/j.bmc.2008.05.013 P2Y purinoceptor 4 1
18514530 10.1016/j.bmc.2008.05.013 P2Y purinoceptor 6 1
20446735 10.1021/jm100287t P2Y purinoceptor 2 1
20446735 10.1021/jm100287t P2Y purinoceptor 4 1
20446735 10.1021/jm100287t P2Y purinoceptor 6 1
22107038 10.1021/jm2013198 ADMET 1
26161252 10.1039/c3md00132f P2Y purinoceptor 6 1
26161252 10.1039/c3md00132f P2Y purinoceptor 2 1
26161252 10.1039/c3md00132f P2Y purinoceptor 4 1

Data from ChEMBL 36 via Core Engine