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Compound Detail

CHEMBL575257

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Nc1ncnc2c1ncn2[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 CHEMBL575257
Phase Preclinical
Structure Type MOL
InChI Key LPUNOWSWFBIBQH-JVXRWYCYSA-N
5
Targets
11
Activities
3
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

443.3
MW (Da)
-0.81
ALogP
12
HBA
6
HBD
212.4
PSA (Ų)
0.24
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 C10H15N5O9P2S
MW 443.27
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.13

Activity Summary

IC50 6 meas. best 4.7
EC50 4 meas. best 7.1
Kd 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2Y purinoceptor 1
CHEMBL4315
 EC50 7.1 6.995 80.0 2
Unchecked
CHEMBL612545
 Kd 6.1 6.1 800.0 1
P2Y purinoceptor 11
CHEMBL4867
 EC50 5.35 5.205 4500.0 2
No relevant target
CHEMBL2362975
 IC50 4.7 4.5775 20000.0 4
PC-12
CHEMBL612556
 IC50 4.42 4.415 38000.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 14.5 hr Homo sapiens
T1/2 14.5 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2Y purinoceptor 1 EC50 = 80.0 nM 7.1 Agonist activity at GFP-tagged human P2Y1R transfected in human 1321N1 cells ass... 26447940
P2Y purinoceptor 1 EC50 = 130.0 nM 6.89 Agonist activity at GFP-tagged human P2Y1R transfected in human 1321N1 cells ass... 26447940
Unchecked Kd = 800.0 nM 6.1 Binding affinity to Mycobacterium tuberculosis adenosine-5'-phosphosulfate reduc... 19678707
P2Y purinoceptor 11 EC50 = 4500.0 nM 5.35 Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells as... 26447940
P2Y purinoceptor 11 EC50 = 8700.0 nM 5.06 Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells as... 26447940
No relevant target IC50 = 20000.0 nM 4.7 Antioxidant activity assessed as ABTS radical scavenging activity after 7 mins 26447940
No relevant target IC50 = 22000.0 nM 4.66 Antioxidant activity assessed as ABTS radical scavenging activity after 7 mins 26447940
No relevant target IC50 = 31000.0 nM 4.51 Antioxidant activity assessed as inhibition of Fe2+-induced DMPO-OH adduct forma... 26447940
No relevant target IC50 = 36000.0 nM 4.44 Antioxidant activity assessed as inhibition of Fe2+-induced DMPO-OH adduct forma... 26447940
PC-12 IC50 = 38000.0 nM 4.42 Antioxidant activity in rat PC12 cells assessed as inhibition of Fe2+-induced re... 26447940
PC-12 IC50 = 39000.0 nM 4.41 Antioxidant activity in rat PC12 cells assessed as inhibition of Fe2+-induced re... 26447940

Literature References

PubMed DOI Target Context # Activities
26447940 10.1021/acs.jmedchem.5b00575 No relevant target 5
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
19678707 10.1021/jm900728u Unchecked 1
26447940 10.1021/acs.jmedchem.5b00575 Serum 1

Data from ChEMBL 36 via Core Engine