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Compound Detail

CHEMBL129841

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CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129841
Phase Preclinical
Structure Type MOL
InChI Key CCPLITQNIFLYQB-XLPZGREQSA-N
6
Targets
24
Activities
4
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

425.2
MW (Da)
-0.26
ALogP
10
HBA
5
HBD
198.4
PSA (Ų)
0.36
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 C11H17N5O9P2
MW 425.23
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.63

Activity Summary

IC50 18 meas. best 6.68
EC50 3 meas. best 6.48
Kd 2 meas. best 6.96
Ki 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2Y purinoceptor 1
CHEMBL4315
 Kd 6.96 6.755 109.0 2
P2Y purinoceptor 1
CHEMBL4315
 IC50 6.68 6.291 210.0 10
P2Y purinoceptor 1
CHEMBL5720
 EC50 6.48 6.48 330.0 1
P2Y purinoceptor 1
CHEMBL5720
 IC50 6.48 6.48 330.0 3
Unchecked
CHEMBL612545
 IC50 6.48 6.48 331.0 1
Rattus norvegicus
CHEMBL376
 Ki 6.24 6.24 580.0 1
P2X purinoceptor 1
CHEMBL2094
 EC50 5.94 5.94 1150.0 1
P2X purinoceptor 1
CHEMBL2094
 IC50 5.94 5.94 1150.0 2
P2X purinoceptor 3
CHEMBL2998
 EC50 4.89 4.89 13000.0 1
P2X purinoceptor 3
CHEMBL2998
 IC50 4.89 4.89 12900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2Y purinoceptor 1 Kd = 109.0 nM 6.96 Binding affinity to human P2Y1 receptor 18445527
P2Y purinoceptor 1 IC50 = 210.0 nM 6.68 Inhibition concentration required against wild type strain P2Y1 receptor express... 15481977
P2Y purinoceptor 1 Kd = 281.84 nM 6.55 pA2 value was evaluated against P2Y purinoceptor 1 11831909
P2Y purinoceptor 1 IC50 = 320.0 nM 6.5 Inhibition concentration required against human Y306A mutant strain P2Y1 recepto... 15481977
P2Y purinoceptor 1 EC50 = 330.0 nM 6.48 Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor ... 12213051
P2Y purinoceptor 1 IC50 = 330.0 nM 6.48 Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phos... 9457242
P2Y purinoceptor 1 IC50 = 331.0 nM 6.48 Inhibition of 30 nM 2-MeSADP stimulation of 2PY1-mediated phospholipase C (PLC) ... 10715151
P2Y purinoceptor 1 IC50 = 331.0 nM 6.48 In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes. 10229631
Unchecked IC50 = 331.0 nM 6.48 Antagonism of PLC stimulation elicited by 10(nM) 2-Me SADP in turkey RBC 10691699
P2Y purinoceptor 1 IC50 = 330.0 nM 6.48 Inhibition concentration required against human Y203F mutant strain P2Y1 recepto... 15481977
P2Y purinoceptor 1 IC50 = 330.0 nM 6.48 Antagonist activity at P2Y1 receptor (unknown origin) 29254895
P2Y purinoceptor 1 IC50 = 330.0 nM 6.48 Inhibition of human P2Y1 27413802
P2Y purinoceptor 1 IC50 = 480.0 nM 6.32 Inhibition concentration required against human Y273A mutant strain P2Y1 recepto... 15481977
Rattus norvegicus Ki = 580.0 nM 6.24 Inhibition of ADP-induced activation of rat platelets using aggregometry 12477353
P2Y purinoceptor 1 IC50 = 660.0 nM 6.18 Inhibition concentration required against human Y273F mutant strain P2Y1 recepto... 15481977
P2Y purinoceptor 1 IC50 = 740.0 nM 6.13 Inhibition concentration required against human Y203A (EL2) mutant strain P2Y1 r... 15481977
P2Y purinoceptor 1 IC50 = 980.0 nM 6.01 Inhibition concentration required against human Y306F mutant strain P2Y1 recepto... 15481977
P2X purinoceptor 1 IC50 = 1150.0 nM 5.94 Affinity at P2X purinoceptor 1 (P2X1) and the value is expressed as IC50 11831909
P2X purinoceptor 1 IC50 = 1150.0 nM 5.94 Inhibition of P2X1 receptor (unknown origin) 34902735
P2X purinoceptor 1 EC50 = 1150.0 nM 5.94 Antagonist activity against recombinant human P2X purinoceptor 1 (P2X1 ) 12213051

Literature References

PubMed DOI Target Context # Activities
9554879 10.1021/jm970684u P2Y purinoceptor 1 13
15481977 10.1021/jm049914c P2Y purinoceptor 1 7
11831909 10.1021/jm0104062 P2Y purinoceptor 1 4
10229631 10.1021/jm980657j P2Y purinoceptor 1 3
11462975 10.1021/jm9904203 P2X purinoceptor 7 3
10715151 10.1021/jm990249v P2Y purinoceptor 1 3
9457242 10.1021/jm970433l P2Y purinoceptor 1 3
10691699 10.1021/jm9905211 Unchecked 2
27413802 10.1021/acs.jmedchem.5b01972 P2Y purinoceptor 1 1
12213051 10.1021/jm020046y P2X purinoceptor 7 1
12213051 10.1021/jm020046y P2X purinoceptor 3 1
12477353 10.1021/jm020173u Rattus norvegicus 1
12213051 10.1021/jm020046y P2X purinoceptor 2 1
11831909 10.1021/jm0104062 P2X purinoceptor 2 1
12213051 10.1021/jm020046y P2X purinoceptor 1 1
11831909 10.1021/jm0104062 P2X purinoceptor 1 1
12213051 10.1021/jm020046y P2Y purinoceptor 12 1
12213051 10.1021/jm020046y P2Y purinoceptor 6 1
12213051 10.1021/jm020046y P2Y purinoceptor 4 1
12213051 10.1021/jm020046y P2Y purinoceptor 2 1

Data from ChEMBL 36 via Core Engine