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Compound Detail

CHEMBL62023

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CCn1c(=O)n(C(=O)NC2CC3CCC(C2)N3C)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL62023
Phase Preclinical
Structure Type MOL
InChI Key MZRKHUUDDHJVHS-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
2.01
ALogP
5
HBA
1
HBD
59.3
PSA (Ų)
0.92
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N4O2
MW 328.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.75

Activity Summary

Ki 7 meas. best 9.0
EC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 9.0 9.0 1.0 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 8.4 8.4 4.0 1
5-hydroxytryptamine receptor 4
CHEMBL4317
 EC50 8.0 8.0 10.0 1
5-hydroxytryptamine receptor 4
CHEMBL1875
 Ki 7.89 7.89 13.0 1
Unchecked
CHEMBL612545
 Ki 7.5 7.5 32.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 5.2 5.2 6300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 3A Ki = 1.0 nM 9.0 Binding affinity to 5HT3 receptor 19119012
Serotonin 3 (5-HT3) receptor Ki = 3.981 nM 8.4 Tested for its binding affinity by measuring its ability to displace [3H]granise... -
5-hydroxytryptamine receptor 4 EC50 = 10.0 nM 8.0 Tested for its agonist potency against the 5-hydroxytryptamine 4 receptor locate... -
5-hydroxytryptamine receptor 4 Ki = 13.0 nM 7.89 Binding affinity to 5HT4 receptor 19119012
Unchecked Ki = 32.0 nM 7.5 Displacement of [3H]RHM-1 from sigma 2-type opioid receptor in rat liver homogen... 19119012
Unchecked Ki = 32.0 nM 7.5 Binding affinity to guinea pig hippocampus sigma-2 opioid receptor 23734634
Sigma non-opioid intracellular receptor 1 Ki = 6300.0 nM 5.2 Displacement of [3H](+)-pentazocine from sigma 1-type opioid receptor in guinea ... 19119012
Sigma non-opioid intracellular receptor 1 Ki = 6300.0 nM 5.2 Binding affinity to guinea pig hippocampus sigma-1 opioid receptor 23734634

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)81243-9 5-hydroxytryptamine receptor 4 2
23734634 10.1021/jm301545c Unchecked 2
9599243 10.1021/jm970857f 5-hydroxytryptamine receptor 4 1
- 10.1016/S0960-894X(01)81243-9 Serotonin 3 (5-HT3) receptor 1
19119012 10.1016/j.bmc.2008.12.025 Sigma non-opioid intracellular receptor 1 1
19119012 10.1016/j.bmc.2008.12.025 Unchecked 1
19119012 10.1016/j.bmc.2008.12.025 5-hydroxytryptamine receptor 3A 1
19119012 10.1016/j.bmc.2008.12.025 5-hydroxytryptamine receptor 4 1
23734634 10.1021/jm301545c Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine