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Compound Detail

CHEMBL4436786

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OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCC4)C4CCC4)ncnc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4436786
Phase Preclinical
Structure Type MOL
InChI Key SVXHSHXTKYMYNV-UZXPACTOSA-N
8
Targets
13
Activities
1
Assay Types
3
PK Parameters
15
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
1.48
ALogP
8
HBA
4
HBD
116.3
PSA (Ų)
0.58
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 C21H29N5O3
MW 399.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.61

Activity Summary

Ki 13 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL3688
 Ki 9.28 9.28 0.5 1
Adenosine receptor A1
CHEMBL226
 Ki 7.64 7.64 22.7 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.73 6.71 186.0 3
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.12 6.12 753.0 1
Adenosine receptor A3
CHEMBL1075269
 Ki 6.04 6.04 918.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.99 5.9533 1020.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.75 5.75 1790.0 1
Unchecked
CHEMBL612545
 Ki 5.39 5.39 4080.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.146 - Homo sapiens
Fu 0.275 - Mus musculus
Fu 0.178 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.53 nM 9.28 Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine recep... 30605331
Adenosine receptor A1 Ki = 22.7 nM 7.64 Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine recep... 30605331
Adenosine receptor A1 Ki = 22.7 nM 7.64 Binding affinity to A1AR (unknown origin) assessed as inhibition constant 37562117
5-hydroxytryptamine receptor 2B Ki = 186.0 nM 6.73 Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition const... 37562117
5-hydroxytryptamine receptor 2B Ki = 186.21 nM 6.73 Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition const... 37562117
5-hydroxytryptamine receptor 2B Ki = 214.0 nM 6.67 Inhibition of 5HT2B (unknown origin) 30605331
Sigma intracellular receptor 2 Ki = 753.0 nM 6.12 Inhibition of sigma receptor 2 (unknown origin) 30605331
Adenosine receptor A3 Ki = 918.0 nM 6.04 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide fro... 30605331
5-hydroxytryptamine receptor 2C Ki = 1020.0 nM 5.99 Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition const... 37562117
5-hydroxytryptamine receptor 2C Ki = 1023.29 nM 5.99 Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition const... 37562117
5-hydroxytryptamine receptor 2C Ki = 1320.0 nM 5.88 Inhibition of 5HT2C (unknown origin) 30605331
Sigma non-opioid intracellular receptor 1 Ki = 1790.0 nM 5.75 Inhibition of sigma receptor 1 (unknown origin) 30605331
Unchecked Ki = 4080.0 nM 5.39 Inhibition of rat benzodiazepine receptor 30605331

Literature References

PubMed DOI Target Context # Activities
30605331 10.1021/acs.jmedchem.8b01662 Mus musculus 4
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 Unchecked 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 5-hydroxytryptamine receptor 2C 1
30605331 10.1021/acs.jmedchem.8b01662 Sigma intracellular receptor 2 1
30605331 10.1021/acs.jmedchem.8b01662 Sigma non-opioid intracellular receptor 1 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