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Compound Detail

CHEMBL2170801

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O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CCCC3)C3CCCC3)nc(Cl)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170801
Phase Preclinical
Structure Type MOL
InChI Key ABFIZLKSVSXUKS-MFVLPEOLSA-N
9
Targets
12
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

432.0
MW (Da)
3.55
ALogP
7
HBA
3
HBD
96.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30ClN5O2
MW 431.97
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.06

Activity Summary

Ki 12 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 6.96 6.96 110.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.36 6.36 436.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.27 6.0267 536.0 3
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.1 6.1 794.3 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.7 5.7 2010.0 1
Mu-type opioid receptor
CHEMBL233
 Ki 5.46 5.46 3500.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 5.41 5.41 3900.0 1
Adenosine receptor A3
CHEMBL256
 Ki 5.36 5.36 4380.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.29 5.29 5090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 110.0 nM 6.96 Binding affinity to KOR (unknown origin) assessed as inhibition constant 37562117
Adenosine receptor A1 Ki = 436.0 nM 6.36 Displacement of [3H]-mesulergine from human A1AR expressed in Flp-In-T-REx-293 c... 37562117
5-hydroxytryptamine receptor 2C Ki = 536.0 nM 6.27 Displacement of [3H]-Mesulergine from human 5-HT2C expressed in Flp-In-T-REx-293... 37562117
5-hydroxytryptamine receptor 2C Ki = 537.03 nM 6.27 Displacement of [3H]-Mesulergine from human 5-HT2C expressed in Flp-In-T-REx-293... 37562117
5-hydroxytryptamine receptor 2B Ki = 797.0 nM 6.1 Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells asses... 37562117
5-hydroxytryptamine receptor 2B Ki = 794.33 nM 6.1 Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells asses... 37562117
Sigma intracellular receptor 2 Ki = 2010.0 nM 5.7 Inhibition of sigma receptor 2 (unknown origin) 30605331
5-hydroxytryptamine receptor 2C Ki = 2920.0 nM 5.54 Inhibition of 5HT2C (unknown origin) 30605331
Mu-type opioid receptor Ki = 3500.0 nM 5.46 Binding affinity to MOR (unknown origin) assessed as inhibition constant 37562117
Delta-type opioid receptor Ki = 3900.0 nM 5.41 Binding affinity to DOR (unknown origin) assessed as inhibition constant 37562117
Adenosine receptor A3 Ki = 4380.0 nM 5.36 Displacement of [3H]-CGS21680 from human A3AR expressed in HEK cells assessed as... 37562117
Sigma non-opioid intracellular receptor 1 Ki = 5090.0 nM 5.29 Inhibition of sigma receptor 1 (unknown origin) 30605331

Literature References

PubMed DOI Target Context # Activities
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2C 2
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2B 2
22921089 10.1021/jm300965a Adenosine receptor A1 2
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2A 1
37562117 10.1016/j.ejmech.2023.115691 Mu-type opioid receptor 1
37562117 10.1016/j.ejmech.2023.115691 Kappa-type opioid receptor 1
37562117 10.1016/j.ejmech.2023.115691 Delta-type opioid receptor 1
37562117 10.1016/j.ejmech.2023.115691 Adenosine receptor A3 1
37562117 10.1016/j.ejmech.2023.115691 Adenosine receptor A2a 1
37562117 10.1016/j.ejmech.2023.115691 Adenosine receptor A1 1
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A2a 1
30605331 10.1021/acs.jmedchem.8b01662 Sigma non-opioid intracellular receptor 1 1
30605331 10.1021/acs.jmedchem.8b01662 Sigma intracellular receptor 2 1
30605331 10.1021/acs.jmedchem.8b01662 5-hydroxytryptamine receptor 2C 1
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A3 1
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A1 1
22921089 10.1021/jm300965a Adenosine receptor A2a 1
22921089 10.1021/jm300965a Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine