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Compound Detail

CHEMBL435402

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CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL435402
Phase Preclinical
Structure Type MOL
InChI Key WLMZTKAZJUWXCB-KQYNXXCUSA-N
5
Targets
93
Activities
3
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

473.3
MW (Da)
-1.02
ALogP
13
HBA
6
HBD
232.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H17N5O10P2S
MW 473.30
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.81

Activity Summary

EC50 81 meas. best 8.9
IC50 6 meas. best 7.66
Ki 6 meas. best 7.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2Y purinoceptor 1
CHEMBL4315
 EC50 8.9 7.5119 1.3 73
P2Y purinoceptor 1
CHEMBL5720
 EC50 8.6 8.4067 2.5 6
P2Y purinoceptor 1
CHEMBL4315
 IC50 7.66 7.0867 22.0 6
P2Y purinoceptor 12
CHEMBL2001
 Ki 7.49 7.49 32.1 1
P2Y purinoceptor 1
CHEMBL2497
 EC50 7.0 7.0 100.0 1
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
CHEMBL5925
 Ki 5.66 4.902 2180.0 5

Pharmacokinetic Data

Parameter Value Units Species
T1/2 12.1 hr Homo sapiens
T1/2 4.5 hr -
T1/2 23.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2Y purinoceptor 1 EC50 = 1.27 nM 8.9 Effective concentration required for the activation of wild-type P2Y1 receptors ... 15481977
P2Y purinoceptor 1 EC50 = 1.88 nM 8.73 Compound was measured for the antagonism of the activation of phospholipase C in... 9554879
P2Y purinoceptor 1 EC50 = 1.94 nM 8.71 Compound was measured for the antagonism of the activation of phospholipase C in... 9554879
P2Y purinoceptor 1 EC50 = 2.2 nM 8.66 Effective concentration required for the activation of wild-type P2Y1 receptors ... 15481977
P2Y purinoceptor 1 EC50 = 2.45 nM 8.61 Compound was measured for the antagonism of the activation of phospholipase C in... 9554879
P2Y purinoceptor 1 EC50 = 2.5 nM 8.6 Effective concentration required for the activation of human K196A mutant strain... 15481977
P2Y purinoceptor 1 EC50 = 2.5 nM 8.6 Agonist activity at G-protein coupled P2Y1 receptor expressed in human 1321N1 ce... 20175517
P2Y purinoceptor 1 EC50 = 2.5 nM 8.6 Agonist activity at turkey P2Y1 receptor expressed in human 132N1 receptor asses... 20337495
P2Y purinoceptor 1 EC50 = 2.5 nM 8.6 Agonist activity at turkey P2Y1R expressed in 1321N1 cells assessed as increase ... 22873688
P2Y purinoceptor 1 EC50 = 2.6 nM 8.59 Effective concentration required for the activation of human R301A mutant strain... 15481977
P2Y purinoceptor 1 EC50 = 3.0 nM 8.52 Effective concentration to activate wild-type P2Y1 receptor expressed in COS-7 c... 15481977
P2Y purinoceptor 1 EC50 = 3.2 nM 8.49 Effective concentration required for the activation of human E209D mutant strain... 15481977
P2Y purinoceptor 1 EC50 = 3.6 nM 8.44 Effective concentration required for the activation of human D208A mutant strain... 15481977
P2Y purinoceptor 1 EC50 = 3.9 nM 8.41 Effective concentration required for the activation of human D289A mutant strain... 15481977
P2Y purinoceptor 1 EC50 = 4.0 nM 8.4 Agonist activity at turkey P2Y1 receptor expressed in human 1321N1 cells assesse... 18760862
P2Y purinoceptor 1 EC50 = 4.0 nM 8.4 Agonist activity at turkey P2Y purinoceptor 1 expressed in human 1321N1 cells as... 22107038
P2Y purinoceptor 1 EC50 = 4.7 nM 8.33 Effective concentration required for the activation of human R195A mutant strain... 15481977
P2Y purinoceptor 1 EC50 = 4.9 nM 8.31 Effective concentration required for the activation of human E209R mutant strain... 15481977
P2Y purinoceptor 1 EC50 = 5.9 nM 8.23 Effective concentration required for the activation of human K125A mutant strain... 15481977
P2Y purinoceptor 1 EC50 = 6.0 nM 8.22 Activation of Purinoceptor P2Y1-mediated phospholipase C in turkey erythrocyte m... 11985476

Literature References

PubMed DOI Target Context # Activities
15481977 10.1021/jm049914c P2Y purinoceptor 1 55
9554879 10.1021/jm970684u P2Y purinoceptor 1 26
7143354 10.1021/jm00352a017 Pyruvate kinase PKLR 6
28938069 10.1021/acs.jmedchem.7b00854 Unchecked 5
30108800 10.1039/C7MD00015D Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 4
7143354 10.1021/jm00352a017 Pyruvate kinase PKM 3
22873688 10.1021/jm3006355 Serum 2
8254622 10.1021/jm00076a023 Oryctolagus cuniculus 2
7143354 10.1021/jm00352a017 Unchecked 2
11985476 10.1021/jm010538v P2Y purinoceptor 1 2
34825182 10.1039/D1MD00167A P2Y purinoceptor 1 2
16539385 10.1021/jm050955y P2Y purinoceptor 1 2
11985476 10.1021/jm010538v P2Y purinoceptor 11 1
20192270 10.1021/jm9018542 P2Y purinoceptor 1 1
18760862 10.1016/j.ejmech.2008.07.015 No relevant target 1
17941622 10.1021/jm070043r P2Y purinoceptor 1 1
16539385 10.1021/jm050955y P2Y purinoceptor 2 1
38359537 10.1016/j.ejmech.2024.116211 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 1
11985476 10.1021/jm010538v P2Y purinoceptor 2 1
8254622 10.1021/jm00076a023 Unchecked 1

Data from ChEMBL 36 via Core Engine