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Compound Detail

CHEMBL196744

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O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196744
Phase Preclinical
Structure Type MOL
InChI Key AGUZAIMBKPZTGP-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
4.46
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24Cl2FN3O
MW 424.35
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.79

Activity Summary

Ki 8 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.28 9.28 0.5 1
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 7.77 7.77 17.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.77 7.76 17.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.36 7.36 44.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.22 7.22 60.0 1
Unchecked
CHEMBL612545
 Ki 6.64 6.64 230.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 6.04 6.04 920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.53 nM 9.28 Binding affinity towards Dopamine receptor D3 using CHO cell line and [3H]-spipe... 16139501
Adrenergic receptor alpha-1 Ki = 17.0 nM 7.77 Binding affinity towards Alpha-1 adrenergic receptor using porcine cortical memb... 16139501
D(2) dopamine receptor Ki = 17.0 nM 7.77 Binding affinity towards Dopamine D2L receptor using CHO cell line and [3H]spipe... 16139501
D(2) dopamine receptor Ki = 18.0 nM 7.75 Binding affinity towards Dopamine D2S receptor using CHO cell line and [3H]spipe... 16139501
D(4) dopamine receptor Ki = 44.0 nM 7.36 Binding affinity towards Dopamine receptor D 4.4 using CHO cell line and [3H]spi... 16139501
5-hydroxytryptamine receptor 1A Ki = 60.0 nM 7.22 Binding affinity towards 5-HT1A receptor using porcine cortical membrane and [3H... 16139501
Unchecked Ki = 230.0 nM 6.64 Binding affinity towards 5-HT2 receptor using porcine cortical membrane and [3H]... 16139501
D(1A) dopamine receptor Ki = 920.0 nM 6.04 Binding affinity towards Dopamine receptor D1 using porcine striatal membrane an... 16139501

Literature References

PubMed DOI Target Context # Activities
16139501 10.1016/j.bmcl.2005.07.037 D(2) dopamine receptor 2
16139501 10.1016/j.bmcl.2005.07.037 Dopamine receptors; D2 & D3 2
16139501 10.1016/j.bmcl.2005.07.037 No relevant target 1
16139501 10.1016/j.bmcl.2005.07.037 5-hydroxytryptamine receptor 1A 1
16139501 10.1016/j.bmcl.2005.07.037 Unchecked 1
16139501 10.1016/j.bmcl.2005.07.037 Adrenergic receptor alpha-1 1
16139501 10.1016/j.bmcl.2005.07.037 D(3) dopamine receptor 1
16139501 10.1016/j.bmcl.2005.07.037 D(4) dopamine receptor 1
16139501 10.1016/j.bmcl.2005.07.037 Dopamine receptors; D3 & D4 1
16139501 10.1016/j.bmcl.2005.07.037 D(1A) dopamine receptor 1
17266201 10.1021/jm0611152 Dopamine receptors; D2 & D3 1
17266201 10.1021/jm0611152 Dopamine receptors; D3 & D4 1

Data from ChEMBL 36 via Core Engine