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Compound Detail

CHEMBL4218374

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CCCc1cncc2c1CC[C@@H]1CNCCN21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4218374
Phase Preclinical
Structure Type MOL
InChI Key VYXNIKAQYHJXKC-GFCCVEGCSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
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 Small molecule
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 -0.29

Activity Summary

Ki 6 meas. best 8.71
EC50 3 meas. best 8.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 8.93 8.915 1.2 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.71 8.705 1.9 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.4 7.38 39.8 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.9 6.9 125.9 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 5.89 5.89 1290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 1.17 nM 8.93 Agonist activity at recombinant 5-HT2C receptor (unknown origin) expressed in HE... 30258529
5-hydroxytryptamine receptor 2C EC50 = 1.259 nM 8.9 Agonist activity at 5-HT2CR (unknown origin) transfected in human HEK293 cells b... 33636307
5-hydroxytryptamine receptor 2C Ki = 1.93 nM 8.71 Radioligand Binding Assay: Radioligand binding assays were performed using the c... -
5-hydroxytryptamine receptor 2C Ki = 1.995 nM 8.7 Displacement of [125I]-DOI from recombinant human 5HT2CR transfected in human HE... 33636307
5-hydroxytryptamine receptor 2A Ki = 39.81 nM 7.4 Displacement of [3H]-DOI from recombinant human 5HT2AR transfected in human HEK2... 33636307
5-hydroxytryptamine receptor 2A Ki = 44.0 nM 7.36 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 = 126.0 nM 6.9 Radioligand Binding Assay: Radioligand binding assays were performed using the c... -
5-hydroxytryptamine receptor 2B EC50 = 1290.0 nM 5.89 Agonist activity at recombinant 5-HT2B receptor (unknown origin) expressed in HE... 30258529

Literature References

PubMed DOI Target Context # Activities
33636307 10.1016/j.bmcl.2021.127872 5-hydroxytryptamine receptor 2C 3
33636307 10.1016/j.bmcl.2021.127872 5-hydroxytryptamine receptor 2B 2
33636307 10.1016/j.bmcl.2021.127872 ADMET 2
30258529 10.1021/acsmedchemlett.8b00328 5-hydroxytryptamine receptor 2A 1
30258529 10.1021/acsmedchemlett.8b00328 5-hydroxytryptamine receptor 2B 1
30258529 10.1021/acsmedchemlett.8b00328 5-hydroxytryptamine receptor 2C 1
33636307 10.1016/j.bmcl.2021.127872 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine