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Compound Detail

CHEMBL96714

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COc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL96714
Phase Preclinical
Structure Type MOL
InChI Key GQVNYCJRZSTERX-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
3.64
ALogP
5
HBA
2
HBD
60.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28FNO4
MW 389.47
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.17

Activity Summary

Ki 9 meas. best 9.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 9.51 9.11 0.3 3
D(2) dopamine receptor
CHEMBL339
 Ki 9.32 8.95 0.5 3
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.23 7.78 5.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.31 nM 9.51 Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus usin... 9667967
D(2) dopamine receptor Ki = 0.482 nM 9.32 Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperon... 9667967
5-hydroxytryptamine receptor 1A Ki = 0.716 nM 9.14 Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus usin... 9667967
D(2) dopamine receptor Ki = 0.724 nM 9.14 Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperon... 9667967
5-hydroxytryptamine receptor 1A Ki = 2.1 nM 8.68 Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus usin... 9667967
D(2) dopamine receptor Ki = 4.11 nM 8.39 Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperon... 9667967
Adrenergic receptor alpha-1 Ki = 5.86 nM 8.23 Binding affinity against alpha-1 adrenergic receptor on rat cortex using [3H]-pr... 9667967
Adrenergic receptor alpha-1 Ki = 10.4 nM 7.98 Binding affinity against alpha-1 adrenergic receptor on rat cortex using [3H]-pr... 9667967
Adrenergic receptor alpha-1 Ki = 73.3 nM 7.13 Binding affinity against alpha-1 adrenergic receptor on rat cortex using [3H]-pr... 9667967

Literature References

PubMed DOI Target Context # Activities
9667967 10.1021/jm9707840 5-hydroxytryptamine receptor 1A 6
9667967 10.1021/jm9707840 Rattus norvegicus 6
9667967 10.1021/jm9707840 Adrenergic receptor alpha-1 3
9667967 10.1021/jm9707840 D(2) dopamine receptor 3
9667967 10.1021/jm9707840 Serotonin 1a (5-HT1a) receptor/Adrenergic receptor alpha-1 3
9667967 10.1021/jm9707840 Unchecked 3

Data from ChEMBL 36 via Core Engine