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Compound Detail

CHEMBL339386

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Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL339386
Phase Preclinical
Structure Type MOL
InChI Key MUYAADFIZYSSNL-WGQQHEPDSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

687.4
MW (Da)
1.90
ALogP
15
HBA
6
HBD
285.2
PSA (Ų)
0.10
QED
3
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N5O14P3
MW 687.39
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness 0.93

Activity Summary

EC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 1
CHEMBL2094
 EC50 8.7 8.7 2.0 1
P2X purinoceptor 3
CHEMBL2998
 EC50 7.1 7.1 80.0 1
P2X purinoceptor 4
CHEMBL2104
 EC50 6.31 6.31 490.0 1
P2X purinoceptor 2
CHEMBL2531
 EC50 5.26 5.26 5500.0 1
P2Y purinoceptor 11
CHEMBL4867
 EC50 5.16 5.16 7000.0 1
P2X purinoceptor 6
CHEMBL2670
 EC50 4.6 4.6 25000.0 1
P2X purinoceptor 5
CHEMBL4942
 EC50 4.4 4.4 40000.0 1
P2X purinoceptor 7
CHEMBL4805
 EC50 4.28 4.28 52000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 1 EC50 = 2.0 nM 8.7 Antagonist activity against recombinant human P2X purinoceptor 1 (P2X1 ) 12213051
P2X purinoceptor 3 EC50 = 80.0 nM 7.1 Antagonist activity against recombinant human P2X purinoceptor 3 (P2X3 ) 12213051
P2X purinoceptor 4 EC50 = 490.0 nM 6.31 Antagonist activity against recombinant human P2X purinoceptor 4 (P2X4) 12213051
P2X purinoceptor 2 EC50 = 5500.0 nM 5.26 The compound was evaluated for antagonist activity against recombinant human rec... 12213051
P2Y purinoceptor 11 EC50 = 7000.0 nM 5.16 Agonist activity against phospholipase C coupled human P2Y purinoceptor 11 (P2Y1... 12213051
P2X purinoceptor 6 EC50 = 25000.0 nM 4.6 The compound was evaluated for antagonist activity against recombinant human P2X... 12213051
P2X purinoceptor 5 EC50 = 40000.0 nM 4.4 The compound was evaluated for antagonist activity against recombinant human P2X... 12213051
P2X purinoceptor 7 EC50 = 52000.0 nM 4.28 Antagonist activity against recombinant human P2X purinoceptor 7 (P2X7) 12213051

Literature References

PubMed DOI Target Context # Activities
12213051 10.1021/jm020046y P2Y purinoceptor 11 1
12213051 10.1021/jm020046y P2X purinoceptor 1 1
12213051 10.1021/jm020046y P2X purinoceptor 2 1
12213051 10.1021/jm020046y P2X purinoceptor 3 1
12213051 10.1021/jm020046y P2X purinoceptor 4 1
12213051 10.1021/jm020046y P2X purinoceptor 5 1
12213051 10.1021/jm020046y P2X purinoceptor 6 1
12213051 10.1021/jm020046y P2X purinoceptor 7 1

Data from ChEMBL 36 via Core Engine