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Compound Detail

CHEMBL4522864

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O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4522864
Phase Preclinical
Structure Type MOL
InChI Key BEQHYAAIFYRXLC-MXKWNSRKSA-N
9
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

452.4
MW (Da)
3.38
ALogP
7
HBA
3
HBD
96.1
PSA (Ų)
0.46
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 C21H27Cl2N5O2
MW 452.39
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.35

Activity Summary

Ki 13 meas. best 7.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL3688
 Ki 7.95 7.95 11.2 1
Adenosine receptor A1
CHEMBL226
 Ki 6.92 6.92 120.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.69 6.4 204.2 3
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.46 6.46 349.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.04 5.9467 908.0 3
Adenosine receptor A3
CHEMBL1075269
 Ki 5.81 5.81 1560.0 1
Histamine H2 receptor
CHEMBL1941
 Ki 5.58 5.58 2600.0 1
Translocator protein
CHEMBL5742
 Ki 5.54 5.54 2890.0 1
Adenosine receptor A3
CHEMBL256
 Ki 5.42 5.42 3820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 11.2 nM 7.95 Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine recep... 30605331
Adenosine receptor A1 Ki = 120.0 nM 6.92 Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine recep... 30605331
5-hydroxytryptamine receptor 2B Ki = 205.0 nM 6.69 Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition const... 37562117
5-hydroxytryptamine receptor 2B Ki = 204.17 nM 6.69 Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition const... 37562117
Sigma intracellular receptor 2 Ki = 349.0 nM 6.46 Inhibition of sigma receptor 2 (unknown origin) 30605331
5-hydroxytryptamine receptor 2C Ki = 908.0 nM 6.04 Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition const... 37562117
5-hydroxytryptamine receptor 2C Ki = 912.01 nM 6.04 Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition const... 37562117
5-hydroxytryptamine receptor 2B Ki = 1520.0 nM 5.82 Inhibition of 5HT2B (unknown origin) 30605331
Adenosine receptor A3 Ki = 1560.0 nM 5.81 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... 30605331
5-hydroxytryptamine receptor 2C Ki = 1750.0 nM 5.76 Inhibition of 5HT2C (unknown origin) 30605331
Histamine H2 receptor Ki = 2600.0 nM 5.58 Inhibition of histamine H2 receptor (unknown origin) 30605331
Translocator protein Ki = 2890.0 nM 5.54 Inhibition of TSPO (unknown origin) 30605331
Adenosine receptor A3 Ki = 3820.0 nM 5.42 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... 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 A2a 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 5-hydroxytryptamine receptor 2B 1
30605331 10.1021/acs.jmedchem.8b01662 5-hydroxytryptamine receptor 2C 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 Histamine H2 receptor 1
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2A 1
37562117 10.1016/j.ejmech.2023.115691 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine