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Compound Detail

CHEMBL498423

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Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3ccccc23)c2c1C(=O)c1ccccc1C2=O.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL498423
Phase Preclinical
Structure Type MOL
InChI Key BLOBABILSRPNHR-UHFFFAOYSA-M
Parent Compound CHEMBL1208118
Active Moiety CHEMBL1208118
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
4.19
ALogP
6
HBA
3
HBD
126.6
PSA (Ų)
0.28
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H15N2NaO5S
MW 466.45
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.27

Activity Summary

IC50 5 meas. best 5.18
Ki 3 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5'-nucleotidase
CHEMBL1075214
 Ki 6.28 6.28 530.0 1
Nucleoside triphosphate diphosphohydrolase 3
CHEMBL1075237
 Ki 5.82 5.82 1500.0 1
P2Y purinoceptor 2
CHEMBL4398
 IC50 5.18 5.18 6670.0 1
P2Y purinoceptor 4
CHEMBL2123
 IC50 5.13 5.065 7420.0 2
Unchecked
CHEMBL612545
 Ki 5.07 5.07 8590.0 1
Unchecked
CHEMBL612545
 IC50 4.91 4.91 12200.0 1
P2Y purinoceptor 6
CHEMBL3543
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5'-nucleotidase Ki = 530.0 nM 6.28 Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary elect... 20146483
Nucleoside triphosphate diphosphohydrolase 3 Ki = 1500.0 nM 5.82 Inhibition of rat NTPdase3 by capillary electrophoresis method 20146483
P2Y purinoceptor 2 IC50 = 6670.0 nM 5.18 Antagonist activity at human P2Y2 receptor expressed in astrocytoma cells assess... 20146483
P2Y purinoceptor 4 IC50 = 7420.0 nM 5.13 Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells ass... 28306255
Unchecked Ki = 8590.0 nM 5.07 Inhibition of recombinant Legionella pneumophila 130b His6-tagged NTPDase (41 to... 27522579
P2Y purinoceptor 4 IC50 = 10100.0 nM 5.0 Antagonist activity at human P2Y4 receptor expressed in astrocytoma cells assess... 20146483
Unchecked IC50 = 12200.0 nM 4.91 Inhibition of recombinant Legionella pneumophila 130b His6-tagged NTPDase (41 to... 27522579
P2Y purinoceptor 6 IC50 = 30000.0 nM 4.52 Antagonist activity at rat P2Y6 receptor expressed in astrocytoma cells assessed... 20146483

Literature References

PubMed DOI Target Context # Activities
19463000 10.1021/jm9003297 NON-PROTEIN TARGET 6
20146483 10.1021/jm901851t 5'-nucleotidase 3
27522579 10.1016/j.bmc.2016.07.027 Unchecked 3
19463000 10.1021/jm9003297 P2Y purinoceptor 12 2
20146483 10.1021/jm901851t P2Y purinoceptor 2 1
20146483 10.1021/jm901851t P2Y purinoceptor 4 1
20146483 10.1021/jm901851t P2Y purinoceptor 6 1
20146483 10.1021/jm901851t Ectonucleoside triphosphate diphosphohydrolase 1 1
20146483 10.1021/jm901851t Ectonucleoside triphosphate diphosphohydrolase 2 1
20146483 10.1021/jm901851t Nucleoside triphosphate diphosphohydrolase 3 1
21207957 10.1021/jm1012193 P2X purinoceptor 2 1
21207957 10.1021/jm1012193 P2X purinoceptor 4 1
28306255 10.1021/acs.jmedchem.7b00030 P2Y purinoceptor 4 1

Data from ChEMBL 36 via Core Engine