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Compound Detail

CHEMBL3634183

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Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OP(=O)(O)O)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3634183
Phase Preclinical
Structure Type MOL
InChI Key JYRNKRQKTHSDQB-PIORMBHWSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

477.7
MW (Da)
-0.16
ALogP
12
HBA
6
HBD
212.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H14ClN5O9P2S
MW 477.72
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.92

Activity Summary

IC50 6 meas. best 6.96
EC50 4 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2Y purinoceptor 1
CHEMBL4315
 EC50 7.52 6.67 30.0 2
PC-12
CHEMBL612556
 IC50 6.96 6.83 110.0 2
P2Y purinoceptor 11
CHEMBL4867
 EC50 6.3 6.075 500.0 2
No relevant target
CHEMBL2362975
 IC50 4.96 4.6825 11000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2Y purinoceptor 1 EC50 = 30.0 nM 7.52 Agonist activity at GFP-tagged human P2Y1R transfected in human 1321N1 cells ass... 26447940
PC-12 IC50 = 110.0 nM 6.96 Antioxidant activity in rat PC12 cells assessed as inhibition of Fe2+-induced re... 26447940
PC-12 IC50 = 200.0 nM 6.7 Antioxidant activity in rat PC12 cells assessed as inhibition of Fe2+-induced re... 26447940
P2Y purinoceptor 11 EC50 = 500.0 nM 6.3 Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells as... 26447940
P2Y purinoceptor 11 EC50 = 1400.0 nM 5.85 Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells as... 26447940
P2Y purinoceptor 1 EC50 = 1500.0 nM 5.82 Agonist activity at GFP-tagged human P2Y1R transfected in human 1321N1 cells ass... 26447940
No relevant target IC50 = 11000.0 nM 4.96 Antioxidant activity assessed as ABTS radical scavenging activity after 7 mins 26447940
No relevant target IC50 = 12000.0 nM 4.92 Antioxidant activity assessed as ABTS radical scavenging activity after 7 mins 26447940
No relevant target IC50 = 36000.0 nM 4.44 Antioxidant activity assessed as inhibition of Fe2+-induced DMPO-OH adduct forma... 26447940
No relevant target IC50 = 39000.0 nM 4.41 Antioxidant activity assessed as inhibition of Fe2+-induced DMPO-OH adduct forma... 26447940

Literature References

PubMed DOI Target Context # Activities
26447940 10.1021/acs.jmedchem.5b00575 No relevant target 4
26447940 10.1021/acs.jmedchem.5b00575 P2Y purinoceptor 11 2
26447940 10.1021/acs.jmedchem.5b00575 P2Y purinoceptor 1 2
26447940 10.1021/acs.jmedchem.5b00575 Unchecked 2
26447940 10.1021/acs.jmedchem.5b00575 PC-12 2

Data from ChEMBL 36 via Core Engine