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Compound Detail

CHEMBL110239

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CCCN(C/C=C/I)C1CCc2ccc(O)cc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL110239
Phase Preclinical
Structure Type MOL
InChI Key RTMIJLQPWFKAFE-FPYGCLRLSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

371.3
MW (Da)
3.91
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H22INO
MW 371.26
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.10

Activity Summary

Ki 9 meas. best 9.0
Kd 2 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL3138
 Kd 9.89 9.605 0.1 2
D(3) dopamine receptor
CHEMBL3138
 Ki 9.0 8.865 1.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.73 8.73 1.9 1
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 8.49 8.49 3.2 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.29 8.29 5.1 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.18 7.38 6.6 2
D(2) dopamine receptor
CHEMBL339
 Ki 6.58 6.58 265.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Kd = 0.13 nM 9.89 Binding affinity was tested against dopamine receptor D3 in the absence of NaCl 8277513
D(3) dopamine receptor Kd = 0.48 nM 9.32 Binding affinity was tested against dopamine receptor D3 in rat striatal membran... 8277513
D(3) dopamine receptor Ki = 0.99 nM 9.0 Tested for binding affinity against dopamine receptor D3 expressed in Sf9 cells. 8098771
D(3) dopamine receptor Ki = 1.85 nM 8.73 Tested for the inhibitory activity against Dopamine D3 receptor in infected Sf9 ... 7990123
D(3) dopamine receptor Ki = 1.85 nM 8.73 Tested for inhibition of the binding of [125I]NCQ298 to dopamine receptor D3 8098771
Sigma non-opioid intracellular receptor 1 Ki = 3.2 nM 8.49 Tested for the inhibitory activity against sigma receptor rat cerebellar 7990123
5-hydroxytryptamine receptor 1A Ki = 5.1 nM 8.29 Binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of ... 8230102
5-hydroxytryptamine receptor 1A Ki = 5.1 nM 8.29 Tested for the inhibitory activity against 5-hydroxytryptamine 1A receptor in ra... 7990123
D(2) dopamine receptor Ki = 6.6 nM 8.18 Tested for the inhibitory activity against D2H (high-affinity states) receptor i... 7990123
D(2) dopamine receptor Ki = 265.0 nM 6.58 Tested for the inhibitory activity against Dopamine D2 receptor in infected Sf9 ... 7990123
D(2) dopamine receptor Ki = 265.0 nM 6.58 Tested for inhibition of the binding of [125I]NCQ298 to D2 receptor 8098771

Literature References

PubMed DOI Target Context # Activities
8277513 10.1021/jm00078a021 D(3) dopamine receptor 3
7990123 10.1021/jm00050a021 D(2) dopamine receptor 2
8098771 10.1021/jm00062a025 D(3) dopamine receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
8230102 10.1021/jm00073a016 5-hydroxytryptamine receptor 1A 1
8230102 10.1021/jm00073a016 ADMET 1
7990123 10.1021/jm00050a021 D(3) dopamine receptor 1
7990123 10.1021/jm00050a021 5-hydroxytryptamine receptor 1A 1
7990123 10.1021/jm00050a021 Sigma non-opioid intracellular receptor 1 1
8098771 10.1021/jm00062a025 Unchecked 1
8098771 10.1021/jm00062a025 D(2) dopamine receptor 1
8098771 10.1021/jm00062a025 Dopamine receptors; D2 & D3 1
23727194 10.1016/j.bmc.2013.05.014 Unchecked 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine