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Compound Detail

CHEMBL3912578

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OC[C@H]1O[C@@H](n2cnc3c(NC(C4CC4)C4CC4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3912578
Phase Preclinical
Structure Type MOL
InChI Key RAVOWCMWQXNPDU-IWCJZZDYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
0.04
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23N5O4
MW 361.40
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.69

Activity Summary

Ki 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 9.1 9.1 0.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.8 nM 9.1 Displacement of [3H]N6-phenylisopropyladenosine from rat A1AR after 60 mins by l... 27933810

Literature References

PubMed DOI Target Context # Activities
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 2A 2
33031923 10.1016/j.bmcl.2020.127599 Enterovirus A71 2
33031923 10.1016/j.bmcl.2020.127599 Vero 76 2
33031923 10.1016/j.bmcl.2020.127599 Unchecked 2
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 1A 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 1D 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 1B 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 1E 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 4 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 6 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 7 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 3A 1
27933810 10.1021/acs.jmedchem.6b01183 Adenosine receptor A1 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 2B 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 2C 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 5A 1

Data from ChEMBL 36 via Core Engine