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Compound Detail

CHEMBL4778570

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c1ccc(Cc2cncc3c2CC[C@@H]2CNCCN32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4778570
Phase Preclinical
Structure Type MOL
InChI Key YEAATRDZIJRTNR-MRXNPFEDSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
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 Unknown
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 -0.29

Activity Summary

Ki 6 meas. best 9.3
EC50 1 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 9.3 7.79 0.5 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 9.2 9.2 0.6 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.6 8.58 2.5 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.6 6.585 251.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 2C EC50 = 0.631 nM 9.2 Agonist activity at 5-HT2CR (unknown origin) transfected in human HEK293 cells b... 33636307
5-hydroxytryptamine receptor 2A Ki = 2.512 nM 8.6 Displacement of [3H]-DOI from recombinant human 5HT2AR transfected in human HEK2... 33636307
5-hydroxytryptamine receptor 2A Ki = 2.75 nM 8.56 Radioligand Binding Assay: Radioligand binding assays were performed using the c... -
5-hydroxytryptamine receptor 2B Ki = 251.19 nM 6.6 Displacement of [3H]-LSB from recombinant human 5HT2BR transfected in human HEK2... 33636307
5-hydroxytryptamine receptor 2B Ki = 270.0 nM 6.57 Radioligand Binding Assay: Radioligand binding assays were performed using the c... -
5-hydroxytryptamine receptor 2C Ki = 520.0 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 2C 3
33636307 10.1016/j.bmcl.2021.127872 5-hydroxytryptamine receptor 2B 2
33636307 10.1016/j.bmcl.2021.127872 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine