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Compound Detail

CHEMBL125916

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COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL125916
Phase Preclinical
Structure Type MOL
InChI Key IRVKXZUMTITJIC-UHFFFAOYSA-N
10
Targets
13
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
3.51
ALogP
4
HBA
2
HBD
60.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N4O2
MW 406.53
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.31

Activity Summary

Ki 13 meas. best 9.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.49 9.49 0.3 3
D(3) dopamine receptor
CHEMBL3138
 Ki 8.54 8.54 2.9 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.93 7.93 11.8 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.43 7.43 37.4 2
Unchecked
CHEMBL612545
 Ki 7.43 7.43 37.4 1
Alpha-2A adrenergic receptor
CHEMBL327
 Ki 7.12 7.12 76.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.8 6.8 160.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.32 6.32 476.0 1
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 6.18 6.18 666.0 1
D(1A) dopamine receptor
CHEMBL265
 Ki 6.01 6.01 970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.32 nM 9.49 Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells 19331412
D(3) dopamine receptor Ki = 0.32 nM 9.49 Displacement of [125I]-IABN from D3 receptor 22809299
D(3) dopamine receptor Ki = 0.32 nM 9.49 Displacement of [125I]IABN from human D3 receptor expressed in HEK293 cells afte... 22632094
D(3) dopamine receptor Ki = 2.9 nM 8.54 Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-D... 12930145
5-hydroxytryptamine receptor 1A Ki = 11.8 nM 7.93 Binding affinity for rat hippocampus 5-hydroxytryptamine 1A receptor by inhibiti... 12930145
Unchecked Ki = 37.4 nM 7.43 Displacement of [125]IABN from human cloned D2 like receptor expressed in HEK293... 19331412
D(2) dopamine receptor Ki = 37.4 nM 7.43 Displacement of [125I]-IABN from D2 receptor 22809299
D(2) dopamine receptor Ki = 37.4 nM 7.43 Displacement of [125I]IABN from human D2L receptor expressed in HEK293 cells aft... 22632094
Alpha-2A adrenergic receptor Ki = 76.0 nM 7.12 Binding affinity for rat cortex Alpha-2 adrenergic receptor was determined using... 12930145
D(2) dopamine receptor Ki = 160.0 nM 6.8 Binding affinity for rat striatum Dopamine receptor D2 by [3H]spiperone displace... 12930145
D(4) dopamine receptor Ki = 476.0 nM 6.32 Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells 19331412
Alpha-1A adrenergic receptor Ki = 666.0 nM 6.18 Binding affinity for rat cortex alpha-1 adrenergic receptor by inhibition of [3H... 12930145
D(1A) dopamine receptor Ki = 970.0 nM 6.01 Binding affinity for rat striatum Dopamine receptor D1 by [3H]-SCH- -2339 displa... 12930145

Literature References

PubMed DOI Target Context # Activities
19331412 10.1021/jm900095y Unchecked 3
22809299 10.1021/jm301017v D(3) dopamine receptor 3
22809299 10.1021/jm301017v D(2) dopamine receptor 3
22632094 10.1021/jm300482h D(2) dopamine receptor 2
22632094 10.1021/jm300482h D(3) dopamine receptor 2
19331412 10.1021/jm900095y D(3) dopamine receptor 1
23618707 10.1016/j.bmc.2013.03.074 D(2) dopamine receptor 1
23618707 10.1016/j.bmc.2013.03.074 D(3) dopamine receptor 1
22632094 10.1021/jm300482h Unchecked 1
22809299 10.1021/jm301017v Unchecked 1
12930145 10.1021/jm0211220 D(1A) dopamine receptor 1
19331412 10.1021/jm900095y D(4) dopamine receptor 1
12930145 10.1021/jm0211220 Dopamine receptors; D2 & D3 1
12930145 10.1021/jm0211220 Alpha-2A adrenergic receptor 1
12930145 10.1021/jm0211220 Alpha-1A adrenergic receptor 1
12930145 10.1021/jm0211220 5-hydroxytryptamine receptor 1A 1
12930145 10.1021/jm0211220 D(3) dopamine receptor 1
12930145 10.1021/jm0211220 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine