Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL302376

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL302376
Phase Preclinical
Structure Type MOL
InChI Key GVSGUDGNTHCZHI-KQYNXXCUSA-N
6
Targets
16
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
-2.01
ALogP
9
HBA
4
HBD
145.3
PSA (Ų)
0.49
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 C10H14N6O3
MW 266.26
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 1.08

Activity Summary

Ki 9 meas. best 7.28
IC50 7 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL2384
 IC50 7.82 7.82 15.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 7.28 6.494 52.0 5
Adenosine kinase
CHEMBL3589
 IC50 6.77 6.2467 170.0 3
Adenosine receptor A3
CHEMBL256
 Ki 6.37 6.37 425.0 1
Adenosine kinase
CHEMBL4523271
 IC50 5.1 5.1 8000.0 1
Adenosylhomocysteinase
CHEMBL2664
 IC50 4.12 4.12 75020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 15.0 nM 7.82 In vitro inhibition of Adenosine kinase (AK) 11405650
Adenosine kinase IC50 = 15.0 nM 7.82 In vitro inhibition of Adenosine kinase of rat brain cytosol. 11549437
Adenosine receptor A2a Ki = 52.0 nM 7.28 Binding affinity against Q89D human adenosine A2A receptor expressed in CHO cell... 14584936
Adenosine kinase IC50 = 170.0 nM 6.77 Inhibition of recombinant human adenosine kinase 10956196
Adenosine kinase IC50 = 170.0 nM 6.77 Inhibitory activity against Human Recombinant Adenosine Kinase 15857145
Adenosine receptor A2a Ki = 407.0 nM 6.39 Binding affinity against T88D human adenosine A2A receptor expressed in CHO cell... 14584936
Adenosine receptor A3 Ki = 425.0 nM 6.37 Binding affinity at Mutant (H272E) human adenosine A3 receptor expressed in COS-... 11708915
Adenosine receptor A2a Ki = 492.0 nM 6.31 Binding affinity against T88E human adenosine A2A receptor expressed in CHO cell... 14584936
Adenosine receptor A2a Ki = 534.0 nM 6.27 Binding affinity against WT human adenosine A2A receptor expressed in CHO cells ... 14584936
Adenosine receptor A2a Ki = 604.0 nM 6.22 Binding affinity against S277E human adenosine A2A receptor expressed in CHO cel... 14584936
Adenosine kinase IC50 = 6330.0 nM 5.2 Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma... 11405650
Adenosine kinase IC50 = 8000.0 nM 5.1 Inhibition of wild-type N-terminal TEV cleavage site-fused/His-tagged Mycobacter... 31002508
Adenosylhomocysteinase IC50 = 75020.0 nM 4.12 Inhibition of human recombinant placental SAH 17582766

Literature References

PubMed DOI Target Context # Activities
14584936 10.1021/jm0300431 Adenosine receptor A2a 7
11708915 10.1021/jm010232o Adenosine receptor A3 3
33738064 10.1021/acsmedchemlett.0c00509 Endoplasmin 3
33738064 10.1021/acsmedchemlett.0c00509 Heat shock protein HSP 90-alpha 3
7086841 10.1021/jm00347a014 S-adenosylmethionine decarboxylase proenzyme 2
11405650 10.1021/jm000314x Adenosine kinase 2
11549437 10.1016/s0960-894x(01)00454-1 Adenosine kinase 1
11708915 10.1021/jm010232o Adenosine receptor A1 1
11708915 10.1021/jm010232o Adenosine receptor A2a 1
10956196 10.1021/jm000024g Adenosine kinase 1
15857145 10.1021/jm048968j Adenosine kinase 1
17582766 10.1016/j.bmcl.2007.06.013 Adenosylhomocysteinase 1
22579483 10.1016/j.bmcl.2012.03.087 Trichomonas vaginalis 1
31002508 10.1021/acs.jmedchem.9b00020 Adenosine kinase 1
38048695 10.1016/j.ejmech.2023.115983 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine