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Compound Detail

CHEMBL4468006

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

Basic Information

ChEMBL ID CHEMBL4468006
Phase Preclinical
Structure Type MOL
InChI Key WRZNTZAVIFSIPG-XKLVTHTNSA-N
6
Targets
9
Activities
1
Assay Types
3
PK Parameters
14
Publications
0
Known Names

Molecular Properties

423.9
MW (Da)
1.47
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.51
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 C19H26ClN5O4
MW 423.90
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.51

Activity Summary

Ki 9 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL3688
 Ki 9.19 9.19 0.7 1
Adenosine receptor A1
CHEMBL226
 Ki 7.75 7.75 17.8 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.84 6.1733 144.5 3
Adenosine receptor A3
CHEMBL1075269
 Ki 6.18 6.18 653.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.59 5.59 2550.0 1
Adenosine receptor A3
CHEMBL256
 Ki 4.88 4.88 13200.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.0581 - Homo sapiens
Fu 0.0474 - Mus musculus
Fu 0.0464 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.65 nM 9.19 Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine recep... 30605331
Adenosine receptor A1 Ki = 17.8 nM 7.75 Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine recep... 30605331
Adenosine receptor A1 Ki = 17.8 nM 7.75 Binding affinity to A1AR (unknown origin) assessed as inhibition constant 37562117
5-hydroxytryptamine receptor 2C Ki = 144.54 nM 6.84 Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition const... 37562117
Adenosine receptor A3 Ki = 653.0 nM 6.18 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... 30605331
5-hydroxytryptamine receptor 2C Ki = 1450.0 nM 5.84 Inhibition of 5HT2C (unknown origin) 30605331
5-hydroxytryptamine receptor 2C Ki = 1450.0 nM 5.84 Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition const... 37562117
Adenosine receptor A2a Ki = 2550.0 nM 5.59 Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5-N-ethylcarboxamidoa... 30605331
Adenosine receptor A3 Ki = 13200.0 nM 4.88 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 3
30605331 10.1021/acs.jmedchem.8b01662 Adenosine receptor A3 3
30605331 10.1021/acs.jmedchem.8b01662 ADMET 3
30605331 10.1021/acs.jmedchem.8b01662 Mus musculus 2
33031923 10.1016/j.bmcl.2020.127599 Enterovirus A71 2
33031923 10.1016/j.bmcl.2020.127599 Vero 76 2
33031923 10.1016/j.bmcl.2020.127599 Unchecked 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 2C 1
30605331 10.1021/acs.jmedchem.8b01662 Unchecked 1
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2A 1
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2B 1
37562117 10.1016/j.ejmech.2023.115691 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine