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Compound Detail

CHEMBL4554295

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O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)ncnc32)[C@H]2C[C@@]2(CCl)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4554295
Phase Preclinical
Structure Type MOL
InChI Key KVDBXTJKVCKWRR-UZXPACTOSA-N
9
Targets
13
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

417.9
MW (Da)
2.73
ALogP
7
HBA
3
HBD
96.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28ClN5O2
MW 417.94
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.47

Activity Summary

Ki 13 meas. best 8.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL3688
 Ki 8.98 8.98 1.1 1
Adenosine receptor A1
CHEMBL226
 Ki 7.49 7.49 32.7 2
Adenosine receptor A3
CHEMBL1075269
 Ki 6.03 6.03 934.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.96 5.8733 1090.0 3
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.93 5.93 1170.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.91 5.91 1230.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.82 5.82 1500.0 1
Translocator protein
CHEMBL5742
 Ki 5.7 5.7 2020.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 5.17 5.17 6800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 1.05 nM 8.98 Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine recep... 30605331
Adenosine receptor A1 Ki = 32.7 nM 7.49 Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine recep... 30605331
Adenosine receptor A1 Ki = 32.7 nM 7.49 Binding affinity to A1AR (unknown origin) assessed as inhibition constant 37562117
Adenosine receptor A3 Ki = 934.0 nM 6.03 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... 30605331
5-hydroxytryptamine receptor 2B Ki = 1090.0 nM 5.96 Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition const... 37562117
5-hydroxytryptamine receptor 2B Ki = 1096.48 nM 5.96 Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition const... 37562117
Sigma intracellular receptor 2 Ki = 1170.0 nM 5.93 Inhibition of sigma receptor 2 (unknown origin) 30605331
5-hydroxytryptamine receptor 2C Ki = 1230.0 nM 5.91 Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition const... 37562117
5-hydroxytryptamine receptor 2C Ki = 1230.27 nM 5.91 Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition const... 37562117
Sigma non-opioid intracellular receptor 1 Ki = 1500.0 nM 5.82 Inhibition of sigma receptor 1 (unknown origin) 30605331
5-hydroxytryptamine receptor 2B Ki = 2010.0 nM 5.7 Inhibition of 5HT2B (unknown origin) 30605331
Translocator protein Ki = 2020.0 nM 5.7 Inhibition of TSPO (unknown origin) 30605331
Alpha-2A adrenergic receptor Ki = 6800.0 nM 5.17 Inhibition of alpha2a receptor (unknown origin) 30605331

Literature References

PubMed DOI Target Context # Activities
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A1 2
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A3 2
30605331 10.1021/acs.jmedchem.8b01662 Mus musculus 2
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2B 2
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2C 2
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A2a 1
30605331 10.1021/acs.jmedchem.8b01662 5-hydroxytryptamine receptor 2B 1
30605331 10.1021/acs.jmedchem.8b01662 Sigma intracellular receptor 2 1
30605331 10.1021/acs.jmedchem.8b01662 Translocator protein 1
30605331 10.1021/acs.jmedchem.8b01662 Sigma non-opioid intracellular receptor 1 1
30605331 10.1021/acs.jmedchem.8b01662 Alpha-2A adrenergic receptor 1
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2A 1
37562117 10.1016/j.ejmech.2023.115691 Adenosine receptor A1 1
37562117 10.1016/j.ejmech.2023.115691 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine