Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4213379

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
c1ccc(Cc2ccnc3c2CC[C@@H]2CNCCN32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4213379
Phase Preclinical
Structure Type MOL
InChI Key BCRYOGOFXLRJPN-MRXNPFEDSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

279.4
MW (Da)
2.40
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.91
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 C18H21N3
MW 279.39
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.18

Activity Summary

EC50 6 meas. best 9.94
Ki 6 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 9.94 9.92 0.1 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 9.6 8.08 0.3 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.92 8.91 1.2 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.6 7.6 25.1 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 7.3 7.285 50.1 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 6.12 6.11 758.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 0.116 nM 9.94 Agonist activity at recombinant 5-HT2C receptor (unknown origin) expressed in HE... 30258529
5-hydroxytryptamine receptor 2C EC50 = 0.1259 nM 9.9 Agonist activity at 5-HT2CR (unknown origin) transfected in human HEK293 cells b... 33636307
5-hydroxytryptamine receptor 2C Ki = 0.2512 nM 9.6 Displacement of [125I]-DOI from recombinant human 5HT2CR transfected in human HE... 33636307
5-hydroxytryptamine receptor 2A Ki = 1.19 nM 8.92 Radioligand Binding Assay: Radioligand binding assays were performed using the c... -
5-hydroxytryptamine receptor 2A Ki = 1.259 nM 8.9 Displacement of [3H]-DOI from recombinant human 5HT2AR transfected in human HEK2... 33636307
5-hydroxytryptamine receptor 2B Ki = 25.12 nM 7.6 Displacement of [3H]-LSB from recombinant human 5HT2BR transfected in human HEK2... 33636307
5-hydroxytryptamine receptor 2B Ki = 25.3 nM 7.6 Radioligand Binding Assay: Radioligand binding assays were performed using the c... -
5-hydroxytryptamine receptor 2A EC50 = 50.12 nM 7.3 Agonist activity at 5-HT2AR (unknown origin) transfected in human HEK293 cells b... 33636307
5-hydroxytryptamine receptor 2A EC50 = 53.2 nM 7.27 Agonist activity at recombinant 5-HT2A receptor (unknown origin) expressed in HE... 30258529
5-hydroxytryptamine receptor 2C Ki = 277.0 nM 6.56 Radioligand Binding Assay: Radioligand binding assays were performed using the c... -
5-hydroxytryptamine receptor 2B EC50 = 758.0 nM 6.12 Agonist activity at recombinant 5-HT2B receptor (unknown origin) expressed in HE... 30258529
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 2A 3
33636307 10.1016/j.bmcl.2021.127872 5-hydroxytryptamine receptor 2B 3
33636307 10.1016/j.bmcl.2021.127872 5-hydroxytryptamine receptor 2C 3
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

Data from ChEMBL 36 via Core Engine