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Compound Detail

CHEMBL184383

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O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(I)ccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL184383
Phase Preclinical
Structure Type MOL
InChI Key OBGOWZOSTXHAGD-UHFFFAOYSA-N
8
Targets
14
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

572.3
MW (Da)
5.68
ALogP
4
HBA
1
HBD
48.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24Cl2IN3O2
MW 572.27
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.71

Activity Summary

Ki 12 meas. best 8.8
IC50 2 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.8 8.52 1.6 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.89 6.89 130.0 1
Unchecked
CHEMBL612545
 Ki 6.81 6.455 154.0 2
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 6.52 6.52 300.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.37 5.935 430.0 2
D(3) dopamine receptor
CHEMBL234
 IC50 6.28 6.28 520.0 1
Unchecked
CHEMBL612545
 IC50 5.99 5.99 1030.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.76 5.71 1720.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.54 5.54 2920.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.59 nM 8.8 Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells 19331412
D(3) dopamine receptor Ki = 5.7 nM 8.24 Binding affinity towards human D3 receptor using [3H]spiperone expressed in CHO ... 15225707
5-hydroxytryptamine receptor 1A Ki = 130.0 nM 6.89 Binding affinity towards 5-HT1A receptor from porcine cortical membranes using [... 15225707
Unchecked Ki = 154.0 nM 6.81 Displacement of [125]IABN from human cloned D2 like receptor expressed in HEK293... 19331412
Adrenergic receptor alpha-1 Ki = 300.0 nM 6.52 Binding affinity towards adrenergic alpha-1 receptor from porcine cortical membr... 15225707
D(2) dopamine receptor Ki = 430.0 nM 6.37 Binding affinity towards human D2 short receptor using [3H]spiperone expressed i... 15225707
D(3) dopamine receptor IC50 = 520.0 nM 6.28 Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as i... 19331412
Unchecked Ki = 790.0 nM 6.1 Binding affinity towards 5-HT2 receptor from porcine cortical membranes using [3... 15225707
Unchecked IC50 = 1030.0 nM 5.99 Antagonist activity at human D2 like receptor expressed in HEK293 cells assessed... 19331412
D(4) dopamine receptor Ki = 1720.0 nM 5.76 Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells 19331412
D(4) dopamine receptor Ki = 2200.0 nM 5.66 Binding affinity towards human D4.4 receptor using [3H]spiperone expressed in CH... 15225707
D(1A) dopamine receptor Ki = 2920.0 nM 5.54 Displacement of [3H]SCH23390 from D1 receptor 19331412
D(2) dopamine receptor Ki = 3200.0 nM 5.5 Binding affinity towards human D2 long receptor using [3H]spiperone expressed in... 15225707
D(1A) dopamine receptor Ki = 3300.0 nM 5.48 Binding affinity towards D1 receptor from porcine striatal membranes using [3H]-... 15225707

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