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Compound Detail

CHEMBL137781

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C[C@@H]1C[C@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL137781
Phase Preclinical
Structure Type MOL
InChI Key DUKNIHFTDAXJON-MUIJYRPGSA-N
17
Targets
17
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
3.05
ALogP
2
HBA
1
HBD
39.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O
MW 335.45
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.83

Activity Summary

Ki 17 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.96 8.96 1.1 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 8.43 8.43 3.7 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.1 8.1 7.9 1
D(3) dopamine receptor
CHEMBL234
 Ki 8.1 8.1 8.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.92 7.92 12.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.89 7.89 13.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 7.8 7.8 16.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.75 7.75 18.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 7.64 7.64 23.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.36 7.36 44.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.22 7.22 60.0 1
5-hydroxytryptamine receptor 1E
CHEMBL2182
 Ki 6.7 6.7 200.0 1
D(1A) dopamine receptor
CHEMBL3071
 Ki 6.64 6.64 230.0 1
Beta-1 adrenergic receptor
CHEMBL213
 Ki 6.4 6.4 400.0 1
Histamine H1 receptor
CHEMBL231
 Ki 6.3 6.3 500.0 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 6.0 6.0 1000.0 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 5.34 5.34 4610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 1.1 nM 8.96 Binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as ... 12213075
5-hydroxytryptamine receptor 1D Ki = 3.7 nM 8.43 Binding affinities against 5-hydroxytryptamine 1D receptor alpha 12213075
5-hydroxytryptamine receptor 2A Ki = 7.9 nM 8.1 Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI as radi... 12213075
D(3) dopamine receptor Ki = 8.0 nM 8.1 Binding affinity against Dopamine receptor D3 12213075
5-hydroxytryptamine receptor 7 Ki = 12.0 nM 7.92 Binding affinities against 5-hydroxytryptamine 7 receptor 12213075
5-hydroxytryptamine receptor 6 Ki = 13.0 nM 7.89 Binding affinities against 5-hydroxytryptamine 6 receptor 12213075
5-hydroxytryptamine receptor 5A Ki = 16.0 nM 7.8 Binding affinities against 5-hydroxytryptamine 5A receptor 12213075
D(4) dopamine receptor Ki = 18.0 nM 7.75 Binding affinity against Dopamine receptor D4 12213075
5-hydroxytryptamine receptor 2C Ki = 23.0 nM 7.64 Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI as radi... 12213075
5-hydroxytryptamine receptor 2B Ki = 44.0 nM 7.36 Binding affinities against 5-hydroxytryptamine 2B receptor 12213075
D(2) dopamine receptor Ki = 60.0 nM 7.22 Binding affinity against Dopamine receptor D2 12213075
5-hydroxytryptamine receptor 1E Ki = 200.0 nM 6.7 Binding affinity towards 5-hydroxytryptamine 1E receptor 12213075
D(1A) dopamine receptor Ki = 230.0 nM 6.64 Binding affinity against Dopamine receptor D1 12213075
Beta-1 adrenergic receptor Ki = 400.0 nM 6.4 Binding affinity against Beta-1 adrenergic receptor 12213075
Histamine H1 receptor Ki = 500.0 nM 6.3 Binding affinity against Histamine H1 receptor 12213075
D(1B) dopamine receptor Ki = 1000.0 nM 6.0 Binding affinity against Dopamine receptor D5 12213075
Beta-2 adrenergic receptor Ki = 4610.0 nM 5.34 Binding affinity against Beta-2 adrenergic receptor 12213075

Literature References

PubMed DOI Target Context # Activities
12213075 10.1021/jm020153s Rattus norvegicus 12
12213075 10.1021/jm020153s 5-hydroxytryptamine receptor 2A 3
12213075 10.1021/jm020153s Beta-2 adrenergic receptor 1
12213075 10.1021/jm020153s Beta-1 adrenergic receptor 1
12213075 10.1021/jm020153s Histamine H1 receptor 1
12213075 10.1021/jm020153s D(1B) dopamine receptor 1
12213075 10.1021/jm020153s D(4) dopamine receptor 1
12213075 10.1021/jm020153s D(3) dopamine receptor 1
12213075 10.1021/jm020153s D(2) dopamine receptor 1
12213075 10.1021/jm020153s D(1A) dopamine receptor 1
12213075 10.1021/jm020153s 5-hydroxytryptamine receptor 7 1
12213075 10.1021/jm020153s 5-hydroxytryptamine receptor 6 1
12213075 10.1021/jm020153s 5-hydroxytryptamine receptor 5A 1
12213075 10.1021/jm020153s 5-hydroxytryptamine receptor 1D 1
12213075 10.1021/jm020153s 5-hydroxytryptamine receptor 1E 1
12213075 10.1021/jm020153s 5-hydroxytryptamine receptor 2B 1
12213075 10.1021/jm020153s 5-hydroxytryptamine receptor 1A 1
12213075 10.1021/jm020153s 5-hydroxytryptamine receptor 2C 1

Data from ChEMBL 36 via Core Engine