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Compound Detail

CHEMBL4204703

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O[C@H]1CC[C@H](Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4204703
Phase Preclinical
Structure Type MOL
InChI Key RBZNJGHIKXAKQE-HDJSIYSDSA-N
2
Targets
8
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
3.34
ALogP
4
HBA
3
HBD
73.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H20N4O
MW 308.39
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.78

Activity Summary

Ki 6 meas. best 9.4
IC50 1 meas. best 7.23
Kd 1 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 9.4 9.1567 0.4 6
Adenosine receptor A1
CHEMBL226
 Kd 8.26 8.26 5.5 1
Zika virus
CHEMBL4296612
 IC50 7.23 7.23 58.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.4 nM 9.4 Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell ... 34120444
Adenosine receptor A1 Ki = 0.5 nM 9.3 Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell ... 34120444
Adenosine receptor A1 Ki = 0.5623 nM 9.25 Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-... 34120444
Adenosine receptor A1 Ki = 0.6 nM 9.22 Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-... 34120444
Adenosine receptor A1 Ki = 1.0 nM 9.0 Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in CHO-K1 c... 33724031
Adenosine receptor A1 Ki = 1.698 nM 8.77 Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-C... 33724031
Adenosine receptor A1 Kd = 5.46 nM 8.26 Binding affinity to human wild type adenosine A1 receptor expressed in Expi293F ... 35859869
Zika virus IC50 = 58.6 nM 7.23 Antiviral activity against Zika virus infected in human A549 cells preincubated ... 29258771

Literature References

PubMed DOI Target Context # Activities
34120444 10.1021/acs.jmedchem.0c02169 Adenosine receptor A1 9
29258771 10.1016/j.bmcl.2017.12.019 A549 4
35859869 10.1021/acsmedchemlett.2c00099 Adenosine receptor A1 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
33724031 10.1021/acs.jmedchem.0c02067 Adenosine receptor A1 2
29258771 10.1016/j.bmcl.2017.12.019 Zika virus 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
27958734 10.1021/acs.jmedchem.6b01561 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine