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Compound Detail

CHEMBL5562557

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CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCCN)cc3)nc3ccccc3c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5562557
Phase Preclinical
Structure Type MOL
InChI Key RJXNSLWFGPYLAU-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

523.8
MW (Da)
8.97
ALogP
4
HBA
3
HBD
79.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H45N5
MW 523.77
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.27

Activity Summary

EC50 3 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 EC50 8.23 7.82 5.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 EC50 = 5.888 nM 8.23 Positive allosteric modulation of human A3 adenosine receptor transfected in HEK... 38959401
Adenosine receptor A3 EC50 = 12.3 nM 7.91 Positive allosteric modulation of human A3 adenosine receptor transfected in HEK... 38959401
Adenosine receptor A3 EC50 = 47.86 nM 7.32 Positive allosteric modulation of human A3 adenosine receptor transfected in HEK... 38959401

Literature References

PubMed DOI Target Context # Activities
38959401 10.1021/acs.jmedchem.4c00944 Adenosine receptor A3 12
38959401 10.1021/acs.jmedchem.4c00944 D(1A) dopamine receptor 1
38959401 10.1021/acs.jmedchem.4c00944 Mu-type opioid receptor 1
38959401 10.1021/acs.jmedchem.4c00944 Muscarinic acetylcholine receptor M4 1
38959401 10.1021/acs.jmedchem.4c00944 Muscarinic acetylcholine receptor M2 1
38959401 10.1021/acs.jmedchem.4c00944 Muscarinic acetylcholine receptor M1 1
38959401 10.1021/acs.jmedchem.4c00944 Kappa-type opioid receptor 1
38959401 10.1021/acs.jmedchem.4c00944 Histamine H2 receptor 1
38959401 10.1021/acs.jmedchem.4c00944 GABA-A receptor; anion channel 1
38959401 10.1021/acs.jmedchem.4c00944 Delta-type opioid receptor 1
38959401 10.1021/acs.jmedchem.4c00944 D(2) dopamine receptor 1
38959401 10.1021/acs.jmedchem.4c00944 Unchecked 1
38959401 10.1021/acs.jmedchem.4c00944 Beta-3 adrenergic receptor 1
38959401 10.1021/acs.jmedchem.4c00944 Beta-2 adrenergic receptor 1
38959401 10.1021/acs.jmedchem.4c00944 Alpha-1D adrenergic receptor 1
38959401 10.1021/acs.jmedchem.4c00944 Alpha-1A adrenergic receptor 1
38959401 10.1021/acs.jmedchem.4c00944 5-hydroxytryptamine receptor 5A 1
38959401 10.1021/acs.jmedchem.4c00944 5-hydroxytryptamine receptor 3A 1
38959401 10.1021/acs.jmedchem.4c00944 5-hydroxytryptamine receptor 1E 1

Data from ChEMBL 36 via Core Engine