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Compound Detail

CHEMBL4765074

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CCCc1ccnc2c1CC[C@@H]1CNCCN21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4765074
Phase Preclinical
Structure Type MOL
InChI Key XAZGRAYUJBLSIW-GFCCVEGCSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

231.3
MW (Da)
1.76
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.84
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 C14H21N3
MW 231.34
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.12

Activity Summary

Ki 6 meas. best 9.8
EC50 2 meas. best 10.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 10.2 10.2 0.1 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 9.8 8.295 0.2 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.2 8.18 6.3 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.0 7.985 10.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 6.7 6.7 199.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 0.0631 nM 10.2 Agonist activity at 5-HT2CR (unknown origin) transfected in human HEK293 cells b... 33636307
5-hydroxytryptamine receptor 2C Ki = 0.1585 nM 9.8 Displacement of [125I]-DOI from recombinant human 5HT2CR transfected in human HE... 33636307
5-hydroxytryptamine receptor 2A Ki = 6.31 nM 8.2 Displacement of [3H]-DOI from recombinant human 5HT2AR transfected in human HEK2... 33636307
5-hydroxytryptamine receptor 2A Ki = 6.85 nM 8.16 Radioligand Binding Assay: Radioligand binding assays were performed using the c... -
5-hydroxytryptamine receptor 2B Ki = 10.0 nM 8.0 Displacement of [3H]-LSB from recombinant human 5HT2BR transfected in human HEK2... 33636307
5-hydroxytryptamine receptor 2B Ki = 10.8 nM 7.97 Radioligand Binding Assay: Radioligand binding assays were performed using the c... -
5-hydroxytryptamine receptor 2C Ki = 162.0 nM 6.79 Radioligand Binding Assay: Radioligand binding assays were performed using the c... -
5-hydroxytryptamine receptor 2B EC50 = 199.53 nM 6.7 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 ADMET 2
33636307 10.1016/j.bmcl.2021.127872 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine