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Compound Detail

CHEMBL3634184

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

Basic Information

ChEMBL ID CHEMBL3634184
Phase Preclinical
Structure Type MOL
InChI Key IZZLFNBHULBCLL-AESZWTTRSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

557.7
MW (Da)
-0.04
ALogP
14
HBA
7
HBD
258.9
PSA (Ų)
0.13
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H15ClN5O12P3S
MW 557.70
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.98

Activity Summary

IC50 6 meas. best 4.62
EC50 4 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2Y purinoceptor 1
CHEMBL4315
 EC50 6.14 6.1 730.0 2
P2Y purinoceptor 11
CHEMBL4867
 EC50 5.96 5.5 1100.0 2
No relevant target
CHEMBL2362975
 IC50 4.62 4.555 24000.0 4
PC-12
CHEMBL612556
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2Y purinoceptor 1 EC50 = 730.0 nM 6.14 Agonist activity at GFP-tagged human P2Y1R transfected in human 1321N1 cells ass... 26447940
P2Y purinoceptor 1 EC50 = 880.0 nM 6.06 Agonist activity at GFP-tagged human P2Y1R transfected in human 1321N1 cells ass... 26447940
P2Y purinoceptor 11 EC50 = 1100.0 nM 5.96 Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells as... 26447940
P2Y purinoceptor 11 EC50 = 9100.0 nM 5.04 Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells as... 26447940
No relevant target IC50 = 24000.0 nM 4.62 Antioxidant activity assessed as ABTS radical scavenging activity after 7 mins 26447940
No relevant target IC50 = 25000.0 nM 4.6 Antioxidant activity assessed as ABTS radical scavenging activity after 7 mins 26447940
No relevant target IC50 = 27000.0 nM 4.57 Antioxidant activity assessed as inhibition of Fe2+-induced DMPO-OH adduct forma... 26447940
No relevant target IC50 = 37000.0 nM 4.43 Antioxidant activity assessed as inhibition of Fe2+-induced DMPO-OH adduct forma... 26447940
PC-12 IC50 = 100000.0 nM 4.0 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 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