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Compound Detail

CHEMBL4470080

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OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4470080
Phase Preclinical
Structure Type MOL
InChI Key KATPAPFGRPJUHJ-MXKWNSRKSA-N
9
Targets
14
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

433.9
MW (Da)
2.14
ALogP
8
HBA
4
HBD
116.3
PSA (Ų)
0.52
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 C21H28ClN5O3
MW 433.94
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.46

Activity Summary

Ki 13 meas. best 8.61
EC50 1 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL3688
 Ki 8.61 8.61 2.5 1
Adenosine receptor A1
CHEMBL226
 Ki 8.05 8.05 9.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.87 6.8533 134.9 3
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.62 6.4933 238.0 3
Adenosine receptor A3
CHEMBL1075269
 Ki 6.21 6.21 612.0 1
Translocator protein
CHEMBL5742
 Ki 5.53 5.53 2930.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.52 5.52 3000.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.32 5.32 4750.0 1
Enterovirus A71
CHEMBL612436
 EC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 2.47 nM 8.61 Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine recep... 30605331
Adenosine receptor A1 Ki = 8.96 nM 8.05 Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine recep... 30605331
Adenosine receptor A1 Ki = 8.96 nM 8.05 Binding affinity to A1AR (unknown origin) assessed as inhibition constant 37562117
5-hydroxytryptamine receptor 2B Ki = 136.0 nM 6.87 Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition const... 37562117
5-hydroxytryptamine receptor 2B Ki = 134.9 nM 6.87 Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition const... 37562117
5-hydroxytryptamine receptor 2B Ki = 153.0 nM 6.82 Inhibition of 5HT2B (unknown origin) 30605331
5-hydroxytryptamine receptor 2C Ki = 238.0 nM 6.62 Inhibition of 5HT2C (unknown origin) 30605331
5-hydroxytryptamine receptor 2C Ki = 368.0 nM 6.43 Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition const... 37562117
5-hydroxytryptamine receptor 2C Ki = 371.54 nM 6.43 Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition const... 37562117
Adenosine receptor A3 Ki = 612.0 nM 6.21 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... 30605331
Translocator protein Ki = 2930.0 nM 5.53 Inhibition of TSPO (unknown origin) 30605331
Muscarinic acetylcholine receptor M3 Ki = 3000.0 nM 5.52 Inhibition of muscarinic M3 receptor (unknown origin) 30605331
Sodium-dependent dopamine transporter Ki = 4750.0 nM 5.32 Inhibition of DAT (unknown origin) 30605331
Enterovirus A71 EC50 = 16000.0 nM 4.8 Antiviral activity against Enterovirus 71 Tainin/4643/98 infected in Vero 76 cel... 33031923

Literature References

PubMed DOI Target Context # Activities
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A2a 2
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2C 2
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2B 2
33031923 10.1016/j.bmcl.2020.127599 Unchecked 2
33031923 10.1016/j.bmcl.2020.127599 Vero 76 2
33031923 10.1016/j.bmcl.2020.127599 Enterovirus A71 2
30605331 10.1021/acs.jmedchem.8b01662 Mus musculus 2
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A3 2
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A1 2
30605331 10.1021/acs.jmedchem.8b01662 Sodium-dependent dopamine transporter 1
30605331 10.1021/acs.jmedchem.8b01662 Muscarinic acetylcholine receptor M3 1
30605331 10.1021/acs.jmedchem.8b01662 Translocator protein 1
30605331 10.1021/acs.jmedchem.8b01662 5-hydroxytryptamine receptor 2C 1
30605331 10.1021/acs.jmedchem.8b01662 5-hydroxytryptamine receptor 2B 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