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Compound Detail

CHEMBL183871

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O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(I)ccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL183871
Phase Preclinical
Structure Type MOL
InChI Key PKBFRDZADXJQRC-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

588.3
MW (Da)
6.14
ALogP
4
HBA
1
HBD
35.6
PSA (Ų)
0.27
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 C23H24Cl2IN3OS
MW 588.34
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.08

Activity Summary

Ki 8 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.35 8.35 4.5 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.34 7.34 46.0 1
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 7.31 7.31 49.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.85 6.6 140.0 2
Unchecked
CHEMBL612545
 Ki 6.54 6.54 290.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.26 6.26 550.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 4.5 nM 8.35 Binding affinity towards human D3 receptor using [3H]spiperone expressed in CHO ... 15225707
5-hydroxytryptamine receptor 1A Ki = 46.0 nM 7.34 Binding affinity towards 5-HT1A receptor from porcine cortical membranes using [... 15225707
Adrenergic receptor alpha-1 Ki = 49.0 nM 7.31 Binding affinity towards adrenergic alpha-1 receptor from porcine cortical membr... 15225707
D(2) dopamine receptor Ki = 140.0 nM 6.85 Binding affinity towards human D2 short receptor using [3H]spiperone expressed i... 15225707
Unchecked Ki = 290.0 nM 6.54 Binding affinity towards 5-HT2 receptor from porcine cortical membranes using [3... 15225707
D(2) dopamine receptor Ki = 450.0 nM 6.35 Binding affinity towards human D2 long receptor using [3H]spiperone expressed in... 15225707
D(4) dopamine receptor Ki = 550.0 nM 6.26 Binding affinity towards human D4.4 receptor using [3H]spiperone expressed in CH... 15225707
D(1A) dopamine receptor Ki = 1400.0 nM 5.85 Binding affinity towards D1 receptor from porcine striatal membranes using [3H]-... 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