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Compound Detail

CHEMBL339960

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O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL339960
Phase Preclinical
Structure Type MOL
InChI Key CYNHGJORJGHXEX-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

445.4
MW (Da)
4.81
ALogP
3
HBA
2
HBD
51.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26Cl2N4O
MW 445.39
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.61

Activity Summary

Ki 5 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.74 8.065 0.2 2
D(3) dopamine receptor
CHEMBL3138
 Ki 9.74 9.74 0.2 2
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 6.26 6.26 547.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.18 nM 9.74 Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-D... 12930145
D(3) dopamine receptor Ki = 0.18 nM 9.74 Displacement of [3H]7OH-DPAT from dopamine D3 receptor expressed in Sf9 cells by... 19072656
D(3) dopamine receptor Ki = 0.18 nM 9.74 Displacement of [3H]-7-OH-DPAT from rat brain membrane D3 receptor expressed in ... 31518969
D(3) dopamine receptor Ki = 410.0 nM 6.39 Displacement of [3H]-sulpiride from human dopamine D3 receptor expressed in HEK2... 26707842
Alpha-1A adrenergic receptor Ki = 547.0 nM 6.26 Binding affinity for rat cortex alpha-1 adrenergic receptor by inhibition of [3H... 12930145

Literature References

PubMed DOI Target Context # Activities
12930145 10.1021/jm0211220 D(1A) dopamine receptor 1
12930145 10.1021/jm0211220 D(2) dopamine receptor 1
12930145 10.1021/jm0211220 D(3) dopamine receptor 1
12930145 10.1021/jm0211220 5-hydroxytryptamine receptor 1A 1
12930145 10.1021/jm0211220 Alpha-1A adrenergic receptor 1
12930145 10.1021/jm0211220 Alpha-2A adrenergic receptor 1
12930145 10.1021/jm0211220 Dopamine receptors; D2 & D3 1
19072656 10.1021/jm800689g Mus musculus 1
19072656 10.1021/jm800689g 5-hydroxytryptamine receptor 1A 1
19072656 10.1021/jm800689g D(3) dopamine receptor 1
19072656 10.1021/jm800689g D(2) dopamine receptor 1
26707842 10.1016/j.bmc.2015.12.002 D(3) dopamine receptor 1
26707842 10.1016/j.bmc.2015.12.002 D(2) dopamine receptor 1
26707842 10.1016/j.bmc.2015.12.002 Unchecked 1
31518969 10.1016/j.ejmech.2019.111674 D(2) dopamine receptor 1
31518969 10.1016/j.ejmech.2019.111674 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine