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Compound Detail

CHEMBL3634182

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

Basic Information

ChEMBL ID CHEMBL3634182
Phase Preclinical
Structure Type MOL
InChI Key SNYCUVYLIGMAED-QGPPJTFUSA-N
5
Targets
11
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

489.4
MW (Da)
-0.09
ALogP
13
HBA
6
HBD
212.4
PSA (Ų)
0.13
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 C11H17N5O9P2S2
MW 489.37
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.57

Activity Summary

IC50 6 meas. best 7.1
EC50 5 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2Y purinoceptor 1
CHEMBL4315
 EC50 8.59 8.18 2.6 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.4 7.4 40.0 1
PC-12
CHEMBL612556
 IC50 7.1 6.66 80.0 2
P2Y purinoceptor 11
CHEMBL4867
 EC50 6.0 5.75 1000.0 2
No relevant target
CHEMBL2362975
 IC50 4.92 4.6675 12000.0 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 15.0 hr Homo sapiens
T1/2 15.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2Y purinoceptor 1 EC50 = 2.6 nM 8.59 Agonist activity at GFP-tagged human P2Y1R transfected in human 1321N1 cells ass... 26447940
P2Y purinoceptor 1 EC50 = 17.0 nM 7.77 Agonist activity at GFP-tagged human P2Y1R transfected in human 1321N1 cells ass... 26447940
NON-PROTEIN TARGET EC50 = 40.0 nM 7.4 Neuroprotective activity against Fe2+-induced oxidative damage in rat primary co... 26447940
PC-12 IC50 = 80.0 nM 7.1 Antioxidant activity in rat PC12 cells assessed as inhibition of Fe2+-induced re... 26447940
PC-12 IC50 = 600.0 nM 6.22 Antioxidant activity in rat PC12 cells assessed as inhibition of Fe2+-induced re... 26447940
P2Y purinoceptor 11 EC50 = 1000.0 nM 6.0 Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells as... 26447940
P2Y purinoceptor 11 EC50 = 3200.0 nM 5.5 Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells as... 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 = 12500.0 nM 4.9 Antioxidant activity assessed as ABTS radical scavenging activity after 7 mins 26447940
No relevant target IC50 = 37000.0 nM 4.43 Antioxidant activity assessed as inhibition of Fe2+-induced DMPO-OH adduct forma... 26447940
No relevant target IC50 = 38000.0 nM 4.42 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 6
26447940 10.1021/acs.jmedchem.5b00575 NON-PROTEIN TARGET 4
26447940 10.1021/acs.jmedchem.5b00575 Unchecked 3
26447940 10.1021/acs.jmedchem.5b00575 PC-12 3
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 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 2
26447940 10.1021/acs.jmedchem.5b00575 Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 2
26447940 10.1021/acs.jmedchem.5b00575 Serum 1

Data from ChEMBL 36 via Core Engine