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Compound Detail

CHEMBL4785566

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COCc1ccnc2c1CC[C@@H]1CNCCN21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4785566
Phase Preclinical
Structure Type MOL
InChI Key JZNPRZRCDYEBIG-LLVKDONJSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

233.3
MW (Da)
0.95
ALogP
4
HBA
1
HBD
37.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H19N3O
MW 233.31
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.38

Activity Summary

Ki 6 meas. best 8.0
EC50 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 8.3 8.3 5.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.0 7.99 10.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.0 6.985 100.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.9 6.88 125.9 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 6.1 6.1 794.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 5.012 nM 8.3 Agonist activity at 5-HT2CR (unknown origin) transfected in human HEK293 cells b... 33636307
5-hydroxytryptamine receptor 2C Ki = 10.0 nM 8.0 Displacement of [125I]-DOI from recombinant human 5HT2CR transfected in human HE... 33636307
5-hydroxytryptamine receptor 2C Ki = 10.5 nM 7.98 Radioligand Binding Assay: Radioligand binding assays were performed using the c... -
5-hydroxytryptamine receptor 2A Ki = 100.0 nM 7.0 Displacement of [3H]-DOI from recombinant human 5HT2AR transfected in human HEK2... 33636307
5-hydroxytryptamine receptor 2A Ki = 106.0 nM 6.97 Radioligand Binding Assay: Radioligand binding assays were performed using the c... -
5-hydroxytryptamine receptor 2B Ki = 125.89 nM 6.9 Displacement of [3H]-LSB from recombinant human 5HT2BR transfected in human HEK2... 33636307
5-hydroxytryptamine receptor 2B Ki = 138.0 nM 6.86 Radioligand Binding Assay: Radioligand binding assays were performed using the c... -
5-hydroxytryptamine receptor 2B EC50 = 794.33 nM 6.1 Agonist activity at 5-HT2BR (unknown origin) transfected in human HEK293 cells b... 33636307

Literature References

PubMed DOI Target Context # Activities
33636307 10.1016/j.bmcl.2021.127872 5-hydroxytryptamine receptor 2B 3
33636307 10.1016/j.bmcl.2021.127872 5-hydroxytryptamine receptor 2C 3
33636307 10.1016/j.bmcl.2021.127872 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine