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Compound Detail

CHEMBL285627

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Nc1nc(O)c2nc(N)n(Cc3cccs3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL285627
Phase Preclinical
Structure Type MOL
InChI Key HANOSGYMKMNFON-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

262.3
MW (Da)
0.81
ALogP
8
HBA
3
HBD
115.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H10N6OS
MW 262.30
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.71

Activity Summary

IC50 7 meas. best 7.16
Ki 5 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Purine nucleoside phosphorylase
CHEMBL2935
 Ki 7.68 7.565 20.7 2
Purine nucleoside phosphorylase
CHEMBL4338
 Ki 7.17 7.17 67.0 3
Purine nucleoside phosphorylase
CHEMBL2935
 IC50 7.16 6.92 69.4 3
Purine nucleoside phosphorylase
CHEMBL4338
 IC50 7.16 6.965 70.0 2
MOLT-4
CHEMBL614177
 IC50 6.09 6.07 820.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Purine nucleoside phosphorylase Ki = 20.7 nM 7.68 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase Ki = 35.7 nM 7.45 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase Ki = 67.0 nM 7.17 Ability to inhibit purine nucleoside phosphorylase (PNP) 1578487
Purine nucleoside phosphorylase Ki = 67.0 nM 7.17 Tested for its inhibitory activity against human erythrocytic purine nucleoside ... -
Purine nucleoside phosphorylase Ki = 67.0 nM 7.17 Inhibition of human PNP 30627387
Purine nucleoside phosphorylase IC50 = 69.4 nM 7.16 Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us... 10395483
Purine nucleoside phosphorylase IC50 = 70.0 nM 7.16 Inhibition of human PNP 38701712
Purine nucleoside phosphorylase IC50 = 160.0 nM 6.8 Inhibition of purine nucleoside phosphorylase against the enzyme from calf splee... 8421291
Purine nucleoside phosphorylase IC50 = 160.0 nM 6.8 Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme f... 8421291
Purine nucleoside phosphorylase IC50 = 170.0 nM 6.77 Inhibitory activity against Purine nucleoside phosphorylase evaluated by radioch... 1573639
MOLT-4 IC50 = 820.0 nM 6.09 Cytotoxic effect on the growth of human T-and B-lymphoblastoid cell lines(MOLT-4... 1573639
MOLT-4 IC50 = 900.0 nM 6.05 Cytotoxicity against human MOLT-4 cells assessed as reduction in cell viability ... 38701712

Literature References

PubMed DOI Target Context # Activities
1578487 10.1021/jm00087a015 Purine nucleoside phosphorylase 6
10395483 10.1021/jm990037y Purine nucleoside phosphorylase 5
8421291 10.1021/jm00053a008 Purine nucleoside phosphorylase 3
1573639 10.1021/jm00086a014 Purine nucleoside phosphorylase 1
1573639 10.1021/jm00086a014 MOLT-4 1
- 10.1016/S0960-894X(00)80157-2 Purine nucleoside phosphorylase 1
30627387 10.1039/C8MD00372F Purine nucleoside phosphorylase 1
38701712 10.1016/j.ejmech.2024.116437 Purine nucleoside phosphorylase 1
38701712 10.1016/j.ejmech.2024.116437 MOLT-4 1

Data from ChEMBL 36 via Core Engine