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Compound Detail

CHEMBL222514

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O=C1c2c(cccc2C(F)(F)F)[C@@H]2CNCCN12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL222514
Phase Preclinical
Structure Type MOL
InChI Key MYJCTHLPBPJBRB-VIFPVBQESA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

256.2
MW (Da)
1.81
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11F3N2O
MW 256.23
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.43

Activity Summary

EC50 3 meas. best 8.15
Ki 3 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 8.15 8.15 7.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.15 8.15 7.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.23 7.23 59.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.13 7.13 74.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 6.75 6.75 180.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 6.75 6.75 176.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 7.0 nM 8.15 Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intr... 17315987
5-hydroxytryptamine receptor 2C Ki = 7.0 nM 8.15 Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cell... 17315987
5-hydroxytryptamine receptor 2A Ki = 59.0 nM 7.23 Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cell... 17315987
5-hydroxytryptamine receptor 2B Ki = 74.0 nM 7.13 Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells 17315987
5-hydroxytryptamine receptor 2B EC50 = 180.0 nM 6.75 Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intr... 17315987
5-hydroxytryptamine receptor 2A EC50 = 176.0 nM 6.75 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 2C 3
17315987 10.1021/jm0612968 5-hydroxytryptamine receptor 2B 3
17315987 10.1021/jm0612968 5-hydroxytryptamine receptor 2A 3

Data from ChEMBL 36 via Core Engine