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Compound Detail

CHEMBL4096543

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CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccc(I)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096543
Phase Preclinical
Structure Type MOL
InChI Key ZJAXDNQQFMPNAV-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

465.4
MW (Da)
4.57
ALogP
4
HBA
0
HBD
28.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28IN3O
MW 465.38
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.74

Activity Summary

Ki 9 meas. best 9.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 9.48 9.48 0.3 3
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.09 7.09 82.1 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.84 6.84 145.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.56 6.56 273.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.25 6.25 568.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.55 5.55 2830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 0.33 nM 9.48 Inhibition of human dopamine D4 receptor 28489950
D(4) dopamine receptor Ki = 0.3311 nM 9.48 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed ... 29589445
D(4) dopamine receptor Ki = 0.33 nM 9.48 Displacement of [3H]-spiperone from D4 (unknown origin) receptor expressed in CH... 33422983
Sigma non-opioid intracellular receptor 1 Ki = 82.1 nM 7.09 Inhibition of sigma1 receptor (unknown origin) 28489950
D(3) dopamine receptor Ki = 145.0 nM 6.84 Inhibition of human dopamine D3 receptor 28489950
D(3) dopamine receptor Ki = 145.0 nM 6.84 Displacement of [3H]-spiperone from human D3 receptor expressed in CCCL-1 cells ... 33422983
5-hydroxytryptamine receptor 2A Ki = 273.0 nM 6.56 Inhibition of serotonin 5-HT2 receptor (unknown origin) 28489950
D(2) dopamine receptor Ki = 568.0 nM 6.25 Displacement of [3H]-spiperone from human D2 receptor expressed in Sf9 cells ass... 33422983
D(1A) dopamine receptor Ki = 2830.0 nM 5.55 Inhibition of human dopamine D1 receptor 28489950

Literature References

PubMed DOI Target Context # Activities
28489950 10.1021/acs.jmedchem.7b00151 D(1A) dopamine receptor 1
28489950 10.1021/acs.jmedchem.7b00151 D(3) dopamine receptor 1
28489950 10.1021/acs.jmedchem.7b00151 D(1B) dopamine receptor 1
28489950 10.1021/acs.jmedchem.7b00151 5-hydroxytryptamine receptor 2A 1
28489950 10.1021/acs.jmedchem.7b00151 Sigma non-opioid intracellular receptor 1 1
28489950 10.1021/acs.jmedchem.7b00151 D(4) dopamine receptor 1
28489950 10.1021/acs.jmedchem.7b00151 D(2) dopamine receptor 1
29589445 10.1021/acs.jmedchem.8b00265 D(4) dopamine receptor 1
29589445 10.1021/acs.jmedchem.8b00265 Unchecked 1
29589445 10.1021/acs.jmedchem.8b00265 Dopamine receptors; D3 & D4 1
33422983 10.1016/j.ejmech.2020.113141 D(2) dopamine receptor 1
33422983 10.1016/j.ejmech.2020.113141 D(3) dopamine receptor 1
33422983 10.1016/j.ejmech.2020.113141 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine