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Compound Detail

CHEMBL375190

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Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL375190
Phase Preclinical
Structure Type MOL
InChI Key BARJSNBJYYNDDG-XKLVTHTNSA-N
6
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
-0.58
ALogP
9
HBA
4
HBD
139.5
PSA (Ų)
0.44
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 C18H17N5O4
MW 367.37
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.64

Activity Summary

Ki 20 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 7.8 7.73 15.8 6
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.96 6.96 109.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.96 6.96 109.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.44 6.348 363.0 5
Adenosine receptor A1
CHEMBL226
 Ki 6.41 6.366 391.0 5
Adenosine receptor A1
CHEMBL318
 Ki 6.15 6.15 701.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 16.0 nM 7.8 Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expr... 15341491
Adenosine receptor A3 Ki = 16.0 nM 7.8 Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed ... 17309246
Adenosine receptor A3 Ki = 16.0 nM 7.8 Binding affinity to human adenosine A3 receptor 20943397
Adenosine receptor A3 Ki = 15.85 nM 7.8 Binding affinity to human adenosine A3 receptor 20943397
Adenosine receptor A3 Ki = 16.0 nM 7.8 Binding affinity against Human recombinant Adenosine A3 receptor stably transfec... 12109910
Adenosine receptor A3 Ki = 42.0 nM 7.38 Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cell... 34171656
Adenosine receptor A2a Ki = 109.0 nM 6.96 Binding affinity towards adenosine A2A receptor in rat brain striatum 11170643
Adenosine A2 receptor Ki = 109.0 nM 6.96 Inhibition of [3H]NECA binding to adenosine A2 receptor from rat striatal membra... 1613750
Adenosine receptor A2a Ki = 363.0 nM 6.44 Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed... 17309246
Adenosine receptor A2a Ki = 363.0 nM 6.44 Binding affinity to human adenosine A2A receptor 20943397
Adenosine receptor A2a Ki = 363.0 nM 6.44 Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expr... 15341491
Adenosine receptor A2a Ki = 363.0 nM 6.44 Binding affinity against Human recombinant Adenosine A2A receptor stably transfe... 12109910
Adenosine receptor A1 Ki = 391.0 nM 6.41 Binding affinity against Human recombinant Adenosine A1 receptor stably transfec... 12109910
Adenosine receptor A1 Ki = 391.0 nM 6.41 Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed ... 15341491
Adenosine receptor A1 Ki = 391.0 nM 6.41 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 17309246
Adenosine receptor A1 Ki = 391.0 nM 6.41 Binding affinity to human adenosine A1 receptor 20943397
Adenosine receptor A1 Ki = 646.0 nM 6.19 Displacement [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell me... 34171656
Adenosine receptor A1 Ki = 701.0 nM 6.15 Binding affinity towards adenosine A1 receptor in rat brain cortex 11170643
Adenosine receptor A1 Ki = 701.0 nM 6.15 Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes 1613750
Adenosine receptor A2a Ki = 1040.0 nM 5.98 Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa... 34171656

Literature References

PubMed DOI Target Context # Activities
1613750 10.1021/jm00090a017 Rattus norvegicus 2
19731917 10.1021/jm9006356 Unchecked 2
20943397 10.1016/j.bmc.2010.09.038 Adenosine receptor A3 2
15341491 10.1021/jm049682h Adenosine receptor A3 1
11170643 10.1021/jm0003642 Adenosine receptor A2a 1
12109910 10.1021/jm0109762 Adenosine receptor A1 1
34171656 10.1016/j.ejmech.2021.113607 Adenosine receptor A1 1
17309246 10.1021/jm060963u Adenosine receptor A3 1
17309246 10.1021/jm060963u Adenosine receptor A2a 1
17309246 10.1021/jm060963u Adenosine receptor A1 1
15341491 10.1021/jm049682h Adenosine receptor A2a 1
15341491 10.1021/jm049682h Adenosine receptor A1 1
12109910 10.1021/jm0109762 Adenosine receptor A2a 1
1613750 10.1021/jm00090a017 Adenosine receptors; A1 & A2 1
11170643 10.1021/jm0003642 Adenosine receptor A1 1
1613750 10.1021/jm00090a017 Adenosine A2 receptor 1
1613750 10.1021/jm00090a017 Adenosine receptor A1 1
12109910 10.1021/jm0109762 Adenosine receptors; A2a & A3 1
12109910 10.1021/jm0109762 Adenosine receptors; A1 & A3 1
12109910 10.1021/jm0109762 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine