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Compound Detail

CHEMBL2021376

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Nc1nc(O)c2nc(N)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2021376
Phase Preclinical
Structure Type MOL
InChI Key FNXPTCITVCRFRK-UMMCILCDSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
-2.69
ALogP
11
HBA
6
HBD
185.8
PSA (Ų)
0.34
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H14N6O5
MW 298.26
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.80

Activity Summary

IC50 6 meas. best 5.88
Ki 6 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Purine nucleoside phosphorylase
CHEMBL4338
 IC50 5.88 5.8575 1330.0 4
MOLT-4
CHEMBL614177
 IC50 5.49 5.49 3250.0 2
Purine nucleoside phosphorylase
CHEMBL4338
 Ki 5.16 5.03 7000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Purine nucleoside phosphorylase IC50 = 1330.0 nM 5.88 Compound was evaluated for 50% inhibition of purine nucleoside phosphorylase act... 3091835
Purine nucleoside phosphorylase IC50 = 1400.0 nM 5.85 Inhibitory activity against Purine nucleoside phosphorylase evaluated by radioch... 1573639
Purine nucleoside phosphorylase IC50 = 1400.0 nM 5.85 Compound was tested for the inhibitory activity against purine nucleoside phosph... 1578487
Purine nucleoside phosphorylase IC50 = 1400.0 nM 5.85 Compound was tested for inhibition of purine nucleoside phosphorylase using huma... 3093681
MOLT-4 IC50 = 3250.0 nM 5.49 Cytotoxic effect on the growth of human T-and B-lymphoblastoid cell lines(MOLT-4... 1573639
MOLT-4 IC50 = 3250.0 nM 5.49 Cytotoxicity was evaluated against human MOLT-4 T-lymphoblasts (presence of 10 u... 3091835
Purine nucleoside phosphorylase Ki = 7000.0 nM 5.16 Compound was evaluated for its binding affinity against human erythrocyte purine... 11959007
Purine nucleoside phosphorylase Ki = 7000.0 nM 5.16 Compound was evaluated for the inhibitory activity against PNP activity in dialy... 8478902
Purine nucleoside phosphorylase Ki = 17000.0 nM 4.77 Binding affinity to PNP (unknown origin) assessed as inhibition constant by fluo... 38701712

Literature References

PubMed DOI Target Context # Activities
11959007 10.1016/s0960-894x(02)00064-1 Purine nucleoside phosphorylase 7
1578487 10.1021/jm00087a015 Purine nucleoside phosphorylase 6
31484 10.1021/jm00207a008 Purine nucleoside phosphorylase 4
3861870 10.1021/jm00147a012 Friend leukemia cell line 3
3123692 10.1021/jm00397a010 Unchecked 3
3091835 10.1021/jm00159a045 Homo sapiens 2
3091835 10.1021/jm00159a045 MOLT-4 2
3861870 10.1021/jm00147a012 HL-60 1
38701712 10.1016/j.ejmech.2024.116437 Purine nucleoside phosphorylase 1
3091835 10.1021/jm00159a045 Purine nucleoside phosphorylase 1
8478902 10.1021/jm00060a010 Purine nucleoside phosphorylase 1
3123692 10.1021/jm00397a010 Purine nucleoside phosphorylase 1
1573639 10.1021/jm00086a014 Purine nucleoside phosphorylase 1
3093681 10.1021/jm00160a040 Purine nucleoside phosphorylase 1
7699692 10.1021/jm00006a020 IM-9 1
7699692 10.1021/jm00006a020 MOLT-4 1
7699692 10.1021/jm00006a020 CCRF-CEM 1
1573639 10.1021/jm00086a014 MOLT-4 1

Data from ChEMBL 36 via Core Engine