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Compound Detail

CHEMBL69451

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O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL69451
Phase Preclinical
Structure Type MOL
InChI Key YJGPWNCHDJDGJR-UHFFFAOYSA-N
7
Targets
20
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

483.4
MW (Da)
5.39
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28Cl2N4O
MW 483.44
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.65

Activity Summary

Ki 15 meas. best 9.4
EC50 3 meas. best 8.2
IC50 2 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.4 9.1575 0.4 4
D(3) dopamine receptor
CHEMBL3138
 Ki 9.22 9.22 0.6 2
D(3) dopamine receptor
CHEMBL234
 EC50 8.2 8.2 6.3 2
D(3) dopamine receptor
CHEMBL234
 IC50 8.2 8.2 6.3 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.64 7.64 22.9 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.63 7.63 23.4 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.61 7.51 24.8 4
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.28 7.28 52.7 1
D(2) dopamine receptor
CHEMBL339
 Ki 7.24 7.24 57.9 2
D(2) dopamine receptor
CHEMBL217
 EC50 7.04 7.04 92.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 7.04 7.04 92.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.4 nM 9.4 Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... 17672446
D(3) dopamine receptor Ki = 0.5 nM 9.3 Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK ... 15916415
D(3) dopamine receptor Ki = 0.5 nM 9.3 Binding affinity for human dopamine D3 receptor 15689168
D(3) dopamine receptor Ki = 0.6 nM 9.22 Inhibition of rat Dopamine D3 receptor expressed in HEK 293 cells 15916415
D(3) dopamine receptor Ki = 0.6 nM 9.22 Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in rec... 12798330
D(3) dopamine receptor Ki = 2.33 nM 8.63 Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in ... 15916415
D(3) dopamine receptor EC50 = 6.3 nM 8.2 Agonist activity at human dopamine D3 receptor expressed in HEK293 cells by mito... 17672446
D(3) dopamine receptor IC50 = 6.31 nM 8.2 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
D(3) dopamine receptor EC50 = 6.31 nM 8.2 Agonistic activity of quinpirole stimulation of mitogenesis in human Dopamine re... 12798330
5-hydroxytryptamine receptor 2A Ki = 22.9 nM 7.64 Binding affinity to human 5HT2A receptor 17672446
5-hydroxytryptamine receptor 1A Ki = 23.4 nM 7.63 Binding affinity to human 5HT1A receptor 17672446
D(2) dopamine receptor Ki = 24.8 nM 7.61 Binding affinity for human dopamine D2 receptor 15689168
D(2) dopamine receptor Ki = 24.8 nM 7.61 Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK... 15916415
D(2) dopamine receptor Ki = 24.8 nM 7.61 Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 c... 17672446
5-hydroxytryptamine receptor 2C Ki = 52.7 nM 7.28 Binding affinity to human 5HT2C receptor 17672446
D(2) dopamine receptor Ki = 57.9 nM 7.24 Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in rec... 12798330
D(2) dopamine receptor Ki = 57.9 nM 7.24 Inhibition of [125I]IABN binding to rat Dopamine D2L receptor expressed in HEK 2... 15916415
D(2) dopamine receptor Ki = 61.2 nM 7.21 Inhibition of [3H]YM-09151-2 binding to human Dopamine D2L receptor expressed in... 15916415
D(2) dopamine receptor IC50 = 92.0 nM 7.04 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
D(2) dopamine receptor EC50 = 92.0 nM 7.04 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells by mito... 17672446

Literature References

PubMed DOI Target Context # Activities
15916415 10.1021/jm040190e D(2) dopamine receptor 5
15916415 10.1021/jm040190e D(3) dopamine receptor 5
17672446 10.1021/jm0704200 Unchecked 3
17672446 10.1021/jm0704200 D(3) dopamine receptor 3
12798330 10.1016/s0960-894x(03)00389-5 D(3) dopamine receptor 3
17672446 10.1021/jm0704200 D(2) dopamine receptor 3
15916415 10.1021/jm040190e Unchecked 3
15916415 10.1021/jm040190e Mus musculus 1
17672446 10.1021/jm0704200 5-hydroxytryptamine receptor 2C 1
17672446 10.1021/jm0704200 5-hydroxytryptamine receptor 2A 1
17672446 10.1021/jm0704200 5-hydroxytryptamine receptor 1A 1
17672446 10.1021/jm0704200 Dopamine receptors; D2 & D3 1
17672446 10.1021/jm0704200 D(4) dopamine receptor 1
15916415 10.1021/jm040190e No relevant target 1
15916415 10.1021/jm040190e Dopamine receptors; D2 & D3 1
15689168 10.1021/jm049465g Dopamine receptors; D2 & D3 1
15689168 10.1021/jm049465g D(3) dopamine receptor 1
15689168 10.1021/jm049465g D(2) dopamine receptor 1
12798330 10.1016/s0960-894x(03)00389-5 No relevant target 1
12798330 10.1016/s0960-894x(03)00389-5 Dopamine receptor D2 and D3 1

Data from ChEMBL 36 via Core Engine