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Compound Detail

CHEMBL217803

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

Basic Information

ChEMBL ID CHEMBL217803
Phase Preclinical
Structure Type MOL
InChI Key KHYOUGAATNYCAZ-XVFCMESISA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

500.2
MW (Da)
-1.13
ALogP
12
HBA
7
HBD
247.3
PSA (Ų)
0.16
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H15N2O14P3S
MW 500.21
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.21

Activity Summary

EC50 11 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2Y purinoceptor 2
CHEMBL4398
 EC50 7.46 7.42 35.0 4
P2Y purinoceptor 4
CHEMBL2123
 EC50 6.46 6.2825 350.0 4
P2Y purinoceptor 6
CHEMBL4714
 EC50 5.82 5.82 1500.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2Y purinoceptor 2 EC50 = 35.0 nM 7.46 Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells as... 17302398
P2Y purinoceptor 2 EC50 = 35.0 nM 7.46 Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed... 18514530
P2Y purinoceptor 2 EC50 = 35.0 nM 7.46 Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 ce... 21528910
P2Y purinoceptor 2 EC50 = 50.0 nM 7.3 Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP... 17125260
P2Y purinoceptor 4 EC50 = 350.0 nM 6.46 Agonist activity at human recombinant P2Y4 receptor expressed in 1321N1 cells as... 17302398
P2Y purinoceptor 4 EC50 = 350.0 nM 6.46 Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed... 18514530
P2Y purinoceptor 4 EC50 = 350.0 nM 6.46 Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 ce... 21528910
P2Y purinoceptor 6 EC50 = 1500.0 nM 5.82 Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells as... 17302398
P2Y purinoceptor 6 EC50 = 1500.0 nM 5.82 Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed... 18514530
P2Y purinoceptor 6 EC50 = 1500.0 nM 5.82 Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 ce... 21528910
P2Y purinoceptor 4 EC50 = 1770.0 nM 5.75 Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP... 17125260

Literature References

PubMed DOI Target Context # Activities
17125260 10.1021/jm060848j P2Y purinoceptor 6 3
17125260 10.1021/jm060848j P2Y purinoceptor 2 1
17125260 10.1021/jm060848j P2Y purinoceptor 4 1
17302398 10.1021/jm060903o P2Y purinoceptor 2 1
17302398 10.1021/jm060903o P2Y purinoceptor 4 1
17302398 10.1021/jm060903o P2Y purinoceptor 6 1
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
21528910 10.1021/jm101591j P2Y purinoceptor 2 1
21528910 10.1021/jm101591j P2Y purinoceptor 4 1
21528910 10.1021/jm101591j P2Y purinoceptor 6 1

Data from ChEMBL 36 via Core Engine