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Compound Detail

CHEMBL83915

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COc1cc2c(cc1OC)C(CCN1CCN(c3ccc(F)cc3)CC1)OCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL83915
Phase Preclinical
Structure Type MOL
InChI Key PAHAVOZGHBZJNZ-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
3.67
ALogP
5
HBA
0
HBD
34.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29FN2O3
MW 400.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.81

Activity Summary

Ki 7 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 8.68 8.68 2.1 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.4 8.4 4.0 1
D(4) dopamine receptor
CHEMBL3361
 Ki 7.62 7.62 24.0 1
D(1A) dopamine receptor
CHEMBL265
 Ki 7.58 7.58 26.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 7.21 7.21 62.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.03 7.03 93.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 2 (5-HT2) receptor Ki = 2.1 nM 8.68 Binding affinity of [3H]ketanserin towards 5-hydroxytryptamine 2 receptor in clo... 8691438
Adrenergic receptor alpha-1 Ki = 4.0 nM 8.4 Compound was tested for the inhibition of [3H]prazosin binding alpha-1-adrenergi... 6123600
D(4) dopamine receptor Ki = 24.0 nM 7.62 Binding affinity of [3H]spiperone towards Dopamine receptor D4 expressed in cult... 8691438
D(1A) dopamine receptor Ki = 26.0 nM 7.58 Binding affinity of [3H]SCH-23,390 towards Dopamine receptor D1 in cloned mammal... 8691438
Adrenergic receptor alpha-2 Ki = 62.0 nM 7.21 Compound was tested for the inhibition of [3H]clonidine binding Alpha-2 adrenerg... 6123600
5-hydroxytryptamine receptor 1A Ki = 93.0 nM 7.03 Binding affinity of [3H]-8-OH-DPAT towards 5-hydroxytryptamine 1A receptor in cl... 8691438
D(2) dopamine receptor Ki = 400.0 nM 6.4 Binding affinity of [3H]U-86170 towards Dopamine receptor D2 in cloned mammalian... 8691438

Literature References

PubMed DOI Target Context # Activities
6123600 10.1021/jm00343a015 Rattus norvegicus 10
8691438 10.1021/jm960084f D(1A) dopamine receptor 1
8691438 10.1021/jm960084f D(2) dopamine receptor 1
8691438 10.1021/jm960084f D(4) dopamine receptor 1
8691438 10.1021/jm960084f 5-hydroxytryptamine receptor 1A 1
8691438 10.1021/jm960084f Serotonin 2 (5-HT2) receptor 1
8691438 10.1021/jm960084f Adrenergic receptor alpha-1 1
8691438 10.1021/jm960084f Adrenergic receptor alpha-2 1
6123600 10.1021/jm00343a015 Adrenergic receptor alpha-2 1
6123600 10.1021/jm00343a015 Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine