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Compound Detail

CHEMBL182379

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COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(I)ccc3o2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL182379
Phase Preclinical
Structure Type MOL
InChI Key BAGJQDYWVPCFCU-UHFFFAOYSA-N
8
Targets
14
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

533.4
MW (Da)
4.38
ALogP
5
HBA
1
HBD
58.0
PSA (Ų)
0.34
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 C24H28IN3O3
MW 533.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.56

Activity Summary

Ki 12 meas. best 9.14
IC50 2 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.14 8.995 0.7 2
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 8.23 8.23 5.9 1
D(3) dopamine receptor
CHEMBL234
 IC50 7.64 7.64 22.9 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.57 7.4 27.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.48 7.48 33.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.34 6.905 46.0 2
Unchecked
CHEMBL612545
 Ki 7.11 6.875 77.0 2
Unchecked
CHEMBL612545
 IC50 6.77 6.77 170.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 6.38 6.38 420.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.72 nM 9.14 Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells 19331412
D(3) dopamine receptor Ki = 1.4 nM 8.85 Binding affinity towards human D3 receptor using [3H]spiperone expressed in CHO ... 15225707
Adrenergic receptor alpha-1 Ki = 5.9 nM 8.23 Binding affinity towards adrenergic alpha-1 receptor from porcine cortical membr... 15225707
D(3) dopamine receptor IC50 = 22.9 nM 7.64 Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as i... 19331412
D(2) dopamine receptor Ki = 27.0 nM 7.57 Binding affinity towards human D2 short receptor using [3H]spiperone expressed i... 15225707
5-hydroxytryptamine receptor 1A Ki = 33.0 nM 7.48 Binding affinity towards 5-HT1A receptor from porcine cortical membranes using [... 15225707
D(4) dopamine receptor Ki = 46.0 nM 7.34 Binding affinity towards human D4.4 receptor using [3H]spiperone expressed in CH... 15225707
D(2) dopamine receptor Ki = 59.0 nM 7.23 Binding affinity towards human D2 long receptor using [3H]spiperone expressed in... 15225707
Unchecked Ki = 77.0 nM 7.11 Displacement of [125]IABN from human cloned D2 like receptor expressed in HEK293... 19331412
Unchecked IC50 = 170.0 nM 6.77 Antagonist activity at human D2 like receptor expressed in HEK293 cells assessed... 19331412
Unchecked Ki = 230.0 nM 6.64 Binding affinity towards 5-HT2 receptor from porcine cortical membranes using [3... 15225707
D(4) dopamine receptor Ki = 335.0 nM 6.47 Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells 19331412
D(1A) dopamine receptor Ki = 420.0 nM 6.38 Binding affinity towards D1 receptor from porcine striatal membranes using [3H]-... 15225707
D(1A) dopamine receptor Ki = 900.0 nM 6.05 Displacement of [3H]SCH23390 from D1 receptor 19331412

Literature References

PubMed DOI Target Context # Activities
19331412 10.1021/jm900095y Unchecked 4
15225707 10.1016/j.bmcl.2004.05.052 D(2) dopamine receptor 2
19331412 10.1021/jm900095y D(3) dopamine receptor 2
15225707 10.1016/j.bmcl.2004.05.052 D(3) dopamine receptor 1
15225707 10.1016/j.bmcl.2004.05.052 D(4) dopamine receptor 1
15225707 10.1016/j.bmcl.2004.05.052 D(1A) dopamine receptor 1
15225707 10.1016/j.bmcl.2004.05.052 5-hydroxytryptamine receptor 1A 1
15225707 10.1016/j.bmcl.2004.05.052 Unchecked 1
15225707 10.1016/j.bmcl.2004.05.052 Adrenergic receptor alpha-1 1
19331412 10.1021/jm900095y D(4) dopamine receptor 1
19331412 10.1021/jm900095y D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine