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Compound Detail

CHEMBL142862

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COc1ccc2[nH]cc(CCN(C)C)c2c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL142862
Phase Preclinical
Structure Type MOL
InChI Key CTEKFOKTEGQYLO-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

236.3
MW (Da)
2.42
ALogP
2
HBA
1
HBD
28.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17FN2O
MW 236.29
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.37

Activity Summary

Ki 5 meas. best 9.64
EC50 2 meas. best 9.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.64 9.64 0.2 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 9.03 9.03 0.9 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 7.26 7.26 55.0 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.91 6.91 122.0 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 EC50 4.74 4.74 18100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.23 nM 9.64 Binding affinity towards human 5-hydroxytryptamine 1A receptor was determined us... 11277522
5-hydroxytryptamine receptor 1A EC50 = 0.93 nM 9.03 EC50 for inhibition of 50 uM forskolin-stimulated cAMP accumulation against 5-hy... 11101361
5-hydroxytryptamine receptor 2C Ki = 55.0 nM 7.26 Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine... 11101361
5-hydroxytryptamine receptor 2C Ki = 55.0 nM 7.26 Binding affinity towards rat 5-hydroxytryptamine 2C receptor was determined usin... 11277522
5-hydroxytryptamine receptor 2A Ki = 122.0 nM 6.91 Evaluated for the binding constant at [125I]-DOI-labeled rat 5-hydroxytryptamine... 11101361
5-hydroxytryptamine receptor 2A Ki = 122.0 nM 6.91 Binding affinity towards rat 5-hydroxytryptamine 2A receptor was determined usin... 11277522
5-hydroxytryptamine receptor 2A EC50 = 18100.0 nM 4.74 Evaluated for the effective concentration at [125I]-DOI-labeled rat 5-hydroxytry... 11101361

Literature References

PubMed DOI Target Context # Activities
11101361 10.1021/jm000339w 5-hydroxytryptamine receptor 1A 3
11101361 10.1021/jm000339w 5-hydroxytryptamine receptor 2A 3
11101361 10.1021/jm000339w Rattus norvegicus 2
11101361 10.1021/jm000339w 5-hydroxytryptamine receptor 2C 1
11277522 10.1016/s0960-894x(01)00062-2 5-hydroxytryptamine receptor 2A 1
11277522 10.1016/s0960-894x(01)00062-2 5-hydroxytryptamine receptor 2C 1
11277522 10.1016/s0960-894x(01)00062-2 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine