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Compound Detail

CHEMBL437508

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Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL437508
Phase Preclinical
Structure Type MOL
InChI Key OIMACDRJUANHTJ-XPWFQUROSA-N
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

916.4
MW (Da)
-2.33
ALogP
27
HBA
11
HBD
480.5
PSA (Ų)
0.05
QED
3
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H29N10O22P5
MW 916.37
Aromatic Rings 4
Heavy Atoms 57
NP-Likeness 0.64

Activity Summary

Ki 5 meas. best 6.58
IC50 2 meas. best 4.54
EC50 1 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.58 6.58 260.0 2
Adenylate kinase 2, mitochondrial
CHEMBL2376
 Ki 6.55 6.535 280.0 2
GTP:AMP phosphotransferase AK3, mitochondrial
CHEMBL4799
 Ki 6.52 6.52 300.0 1
P2Y purinoceptor 1
CHEMBL4315
 EC50 6.12 6.12 760.0 1
PC-12
CHEMBL612556
 IC50 4.54 4.54 29000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.12 4.12 75000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 260.0 nM 6.58 Ability to inhibit the rat muscle adenylate kinase isozyme in competition with t... 6284937
Unchecked Ki = 260.0 nM 6.58 Ability to inhibit the rat muscle adenylate kinase isozyme in competition with t... 6284937
Adenylate kinase 2, mitochondrial Ki = 280.0 nM 6.55 Ability to inhibit the rat muscle adenylate kinase (AK II) isozyme in competitio... 6284937
Adenylate kinase 2, mitochondrial Ki = 300.0 nM 6.52 Ability to inhibit the rat muscle adenylate kinase (AK II) isozyme in competitio... 6284937
GTP:AMP phosphotransferase AK3, mitochondrial Ki = 300.0 nM 6.52 Ability to inhibit the rat muscle adenylate kinase lII in competition with the A... 6284937
P2Y purinoceptor 1 EC50 = 760.0 nM 6.12 Agonist activity at human GFP-tagged P2Y1R transfected in human 1321N1 cells ass... 23751098
PC-12 IC50 = 29000.0 nM 4.54 Antioxidant activity in rat PC12 cells assessed as inhibition of Fe2+-induced RO... 23751098
NON-PROTEIN TARGET IC50 = 75000.0 nM 4.12 Antioxidant activity assessed as inhibiton of Fe2+-induced Fenton reaction-media... 23751098

Literature References

PubMed DOI Target Context # Activities
30079174 10.1039/C8MD00149A Diphosphoinositol polyphosphate phosphohydrolase 1 3
6284937 10.1021/jm00348a006 Unchecked 2
6284937 10.1021/jm00348a006 Adenylate kinase 2, mitochondrial 2
23751098 10.1021/jm400197m NON-PROTEIN TARGET 2
30079174 10.1039/C8MD00149A Diphosphoinositol polyphosphate phosphohydrolase 2 2
30079174 10.1039/C8MD00149A Diphosphoinositol polyphosphate phosphohydrolase 3-alpha 2
30079174 10.1039/C8MD00149A Diphosphoinositol polyphosphate phosphohydrolase 3-beta 2
30079174 10.1039/C8MD00149A No relevant target 2
6284937 10.1021/jm00348a006 GTP:AMP phosphotransferase AK3, mitochondrial 1
16539385 10.1021/jm050955y P2Y purinoceptor 1 1
16539385 10.1021/jm050955y P2Y purinoceptor 2 1
22107038 10.1021/jm2013198 ADMET 1
23751098 10.1021/jm400197m PC-12 1
23751098 10.1021/jm400197m P2Y purinoceptor 11 1
23751098 10.1021/jm400197m P2Y purinoceptor 1 1

Data from ChEMBL 36 via Core Engine