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Compound Detail

CHEMBL302374

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

Basic Information

ChEMBL ID CHEMBL302374
Phase Preclinical
Structure Type MOL
InChI Key UKOYDIULRIOVQF-UHFFFAOYSA-N
4
Targets
13
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

532.2
MW (Da)
4.93
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24Cl2IN3O
MW 532.25
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.79

Activity Summary

Ki 10 meas. best 8.85
IC50 2 meas. best 7.5
EC50 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL3138
 Ki 8.85 8.85 1.4 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.8 8.7067 1.6 3
D(3) dopamine receptor
CHEMBL234
 EC50 7.5 7.5 31.7 1
D(3) dopamine receptor
CHEMBL234
 IC50 7.5 7.5 31.7 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.41 7.37 39.3 3
D(2) dopamine receptor
CHEMBL217
 IC50 7.26 7.26 55.4 1
D(2) dopamine receptor
CHEMBL339
 Ki 7.06 7.06 87.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.4 nM 8.85 Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in rec... 12798330
D(3) dopamine receptor Ki = 1.4 nM 8.85 Inhibition of rat Dopamine D3 receptor expressed in HEK 293 cells 15916415
D(3) dopamine receptor Ki = 1.6 nM 8.8 Binding affinity for human dopamine D3 receptor 15689168
D(3) dopamine receptor Ki = 1.6 nM 8.8 Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK ... 15916415
D(3) dopamine receptor Ki = 3.0 nM 8.52 Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in ... 15916415
D(3) dopamine receptor EC50 = 31.7 nM 7.5 Agonistic activity of quinpirole stimulation of mitogenesis in human Dopamine re... 12798330
D(3) dopamine receptor IC50 = 31.7 nM 7.5 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
D(2) dopamine receptor Ki = 39.3 nM 7.41 Binding affinity for human dopamine D2 receptor 15689168
D(2) dopamine receptor Ki = 39.3 nM 7.41 Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK... 15916415
D(2) dopamine receptor Ki = 51.4 nM 7.29 Inhibition of [3H]YM-09151-2 binding to human Dopamine D2L receptor expressed in... 15916415
D(2) dopamine receptor IC50 = 55.4 nM 7.26 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
D(2) dopamine receptor Ki = 87.5 nM 7.06 Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in rec... 12798330
D(2) dopamine receptor Ki = 87.5 nM 7.06 Inhibition of [125I]IABN binding to rat Dopamine D2L receptor expressed in HEK 2... 15916415

Literature References

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

Data from ChEMBL 36 via Core Engine