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Compound Detail

CHEMBL5173661

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CCCC(CCC)c1nc2c(Nc3ccc(Cl)c(Cl)c3)nc3ccccc3c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5173661
Phase Preclinical
Structure Type MOL
InChI Key XPBFTWFZESHABV-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
7.85
ALogP
3
HBA
2
HBD
53.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24Cl2N4
MW 427.38
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.93

Activity Summary

Ki 4 meas. best 5.87
EC50 3 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 EC50 7.77 7.67 17.0 3
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.87 5.87 1360.0 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.87 5.87 1360.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.83 5.83 1480.0 1
Adenosine receptor A3
CHEMBL256
 Ki 5.27 5.27 5400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 EC50 = 16.98 nM 7.77 Positive allosteric modulation of human A3 adenosine receptor transfected in HEK... 38959401
Adenosine receptor A3 EC50 = 22.91 nM 7.64 Positive allosteric modulation of human A3 adenosine receptor transfected in HEK... 38959401
Adenosine receptor A3 EC50 = 25.12 nM 7.6 Positive allosteric modulation of human A3 adenosine receptor transfected in HEK... 38959401
5-hydroxytryptamine receptor 2B Ki = 1360.0 nM 5.87 Displacement of [3H]-LSD from human 5HT2B expressed in human HEK293 cell membran... 36367749
Sigma intracellular receptor 2 Ki = 1360.0 nM 5.87 Displacement of [3H]-DTG from human sigma2 receptor expressed in human HEK293T c... 36367749
Sigma non-opioid intracellular receptor 1 Ki = 1480.0 nM 5.83 Displacement of [3H]-LSD from human sigma1 receptor expressed in human HEK293T c... 36367749
Adenosine receptor A3 Ki = 5400.0 nM 5.27 Positive allosteric modulator activity in human wild type A3AR receptor stably e... 36367749

Literature References

PubMed DOI Target Context # Activities
38959401 10.1021/acs.jmedchem.4c00944 Adenosine receptor A3 9
36367749 10.1021/acs.jmedchem.2c01170 Adenosine receptor A3 4
36367749 10.1021/acs.jmedchem.2c01170 5-hydroxytryptamine receptor 2B 1
36367749 10.1021/acs.jmedchem.2c01170 Sigma non-opioid intracellular receptor 1 1
36367749 10.1021/acs.jmedchem.2c01170 Sigma intracellular receptor 2 1

Data from ChEMBL 36 via Core Engine