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Compound Detail

CHEMBL5434434

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COc1ccc2[nH]nc(C3=CCCNC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5434434
Phase Preclinical
Structure Type MOL
InChI Key MHLPOBYDCKBGIB-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

229.3
MW (Da)
1.95
ALogP
3
HBA
2
HBD
49.9
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15N3O
MW 229.28
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.25

Activity Summary

EC50 7 meas. best 7.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 7.97 7.965 10.7 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 7.75 6.7633 17.8 3
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 6.58 6.58 263.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B EC50 = 10.72 nM 7.97 Agonist activity at human 5-HT2B receptor expressed in Flp-In-T-REx-293 cells me... 38352850
5-hydroxytryptamine receptor 2B EC50 = 11.0 nM 7.96 Agonist activity at human 5-HT2B receptor expressed in Flp-In-T-REx-293 cells me... 38352850
5-hydroxytryptamine receptor 2A EC50 = 17.8 nM 7.75 Agonist activity at 5-HT2A receptor (unknown origin) 38352850
5-hydroxytryptamine receptor 2C EC50 = 264.0 nM 6.58 Agonist activity at human 5-HT2C receptor expressed in CHO cells measured after ... 38352850
5-hydroxytryptamine receptor 2C EC50 = 263.03 nM 6.58 Agonist activity at human 5-HT2C receptor expressed in CHO cells measured after ... 38352850
5-hydroxytryptamine receptor 2A EC50 = 537.0 nM 6.27 Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after ... 38352850
5-hydroxytryptamine receptor 2A EC50 = 537.03 nM 6.27 Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after ... 38352850

Literature References

PubMed DOI Target Context # Activities
38352850 10.1021/acsmedchemlett.3c00566 5-hydroxytryptamine receptor 2A 4
38352850 10.1021/acsmedchemlett.3c00566 5-hydroxytryptamine receptor 2B 3
38352850 10.1021/acsmedchemlett.3c00566 5-hydroxytryptamine receptor 2C 3

Data from ChEMBL 36 via Core Engine