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Compound Detail

CHEMBL223468

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CCc1ccc2c(c1OC)C(=O)N1CCNC[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL223468
Phase Preclinical
Structure Type MOL
InChI Key ZWKILPBYPRWWLP-NSHDSACASA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
1.36
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.86
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 C14H18N2O2
MW 246.31
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.32

Activity Summary

EC50 3 meas. best 8.85
Ki 3 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 8.85 8.85 1.4 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 8.1 8.1 8.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.75 7.75 18.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.43 7.43 37.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.37 7.37 43.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 6.91 6.91 123.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 1.4 nM 8.85 Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intr... 17315987
5-hydroxytryptamine receptor 2B EC50 = 8.0 nM 8.1 Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intr... 17315987
5-hydroxytryptamine receptor 2B Ki = 18.0 nM 7.75 Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells 17315987
5-hydroxytryptamine receptor 2C Ki = 37.0 nM 7.43 Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cell... 17315987
5-hydroxytryptamine receptor 2A Ki = 43.0 nM 7.37 Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cell... 17315987
5-hydroxytryptamine receptor 2A EC50 = 123.0 nM 6.91 Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intr... 17315987

Literature References

PubMed DOI Target Context # Activities
17315987 10.1021/jm0612968 5-hydroxytryptamine receptor 2A 3
17315987 10.1021/jm0612968 5-hydroxytryptamine receptor 2B 3
17315987 10.1021/jm0612968 5-hydroxytryptamine receptor 2C 3

Data from ChEMBL 36 via Core Engine