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Compound Detail

CHEMBL4213447

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c1cc(CC2CCC2)c2c(n1)N1CCNC[C@H]1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4213447
Phase Preclinical
Structure Type MOL
InChI Key WDUJNEUBVHIQQH-CQSZACIVSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

257.4
MW (Da)
2.15
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.88
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 C16H23N3
MW 257.38
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.14

Activity Summary

Ki 6 meas. best 9.3
EC50 4 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 10.0 9.985 0.1 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 9.3 7.79 0.5 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.9 7.875 12.6 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.44 7.42 36.3 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 6.8 6.79 158.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 0.1 nM 10.0 Agonist activity at 5-HT2CR (unknown origin) transfected in human HEK293 cells b... 33636307
5-hydroxytryptamine receptor 2C EC50 = 0.108 nM 9.97 Agonist activity at recombinant 5-HT2C receptor (unknown origin) expressed in HE... 30258529
5-hydroxytryptamine receptor 2C Ki = 0.5012 nM 9.3 Displacement of [125I]-DOI from recombinant human 5HT2CR transfected in human HE... 33636307
5-hydroxytryptamine receptor 2A Ki = 12.59 nM 7.9 Displacement of [3H]-DOI from recombinant human 5HT2AR transfected in human HEK2... 33636307
5-hydroxytryptamine receptor 2A Ki = 14.1 nM 7.85 Radioligand Binding Assay: Radioligand binding assays were performed using the c... -
5-hydroxytryptamine receptor 2B Ki = 36.3 nM 7.44 Radioligand Binding Assay: Radioligand binding assays were performed using the c... -
5-hydroxytryptamine receptor 2B Ki = 39.81 nM 7.4 Displacement of [3H]-LSB from recombinant human 5HT2BR transfected in human HEK2... 33636307
5-hydroxytryptamine receptor 2B EC50 = 158.49 nM 6.8 Agonist activity at 5-HT2BR (unknown origin) transfected in human HEK293 cells b... 33636307
5-hydroxytryptamine receptor 2B EC50 = 165.0 nM 6.78 Agonist activity at recombinant 5-HT2B receptor (unknown origin) expressed in HE... 30258529
5-hydroxytryptamine receptor 2C Ki = 523.0 nM 6.28 Radioligand Binding Assay: Radioligand binding assays were performed using the c... -

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
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