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Compound Detail

CHEMBL182652

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COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(I)s2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL182652
Phase Preclinical
Structure Type MOL
InChI Key HBYKTDPONPUZPO-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

499.4
MW (Da)
3.69
ALogP
5
HBA
1
HBD
44.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26IN3O2S
MW 499.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.56

Activity Summary

Ki 8 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 8.77 8.77 1.7 1
D(3) dopamine receptor
CHEMBL234
 Ki 8.62 8.62 2.4 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.0 8.0 10.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.51 7.51 31.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.46 7.29 35.0 2
D(1A) dopamine receptor
CHEMBL5067
 Ki 6.22 6.22 600.0 1
Unchecked
CHEMBL612545
 Ki 6.16 6.16 690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 1.7 nM 8.77 Binding affinity towards adrenergic alpha-1 receptor from porcine cortical membr... 15225707
D(3) dopamine receptor Ki = 2.4 nM 8.62 Binding affinity towards human D3 receptor using [3H]spiperone expressed in CHO ... 15225707
5-hydroxytryptamine receptor 1A Ki = 10.0 nM 8.0 Binding affinity towards 5-HT1A receptor from porcine cortical membranes using [... 15225707
D(4) dopamine receptor Ki = 31.0 nM 7.51 Binding affinity towards human D4.4 receptor using [3H]spiperone expressed in CH... 15225707
D(2) dopamine receptor Ki = 35.0 nM 7.46 Binding affinity towards human D2 short receptor using [3H]spiperone expressed i... 15225707
D(2) dopamine receptor Ki = 75.0 nM 7.12 Binding affinity towards human D2 long receptor using [3H]spiperone expressed in... 15225707
D(1A) dopamine receptor Ki = 600.0 nM 6.22 Binding affinity towards D1 receptor from porcine striatal membranes using [3H]-... 15225707
Unchecked Ki = 690.0 nM 6.16 Binding affinity towards 5-HT2 receptor from porcine cortical membranes using [3... 15225707

Literature References

PubMed DOI Target Context # Activities
15225707 10.1016/j.bmcl.2004.05.052 D(2) 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

Data from ChEMBL 36 via Core Engine