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Compound Detail

CHEMBL195047

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Cn1c(=O)c2c(nc3nc(NCCCN4CCN(c5ccccc5)CC4)c(Br)cn32)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL195047
Phase Preclinical
Structure Type MOL
InChI Key ODQOBVAPJLPYJD-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

527.4
MW (Da)
1.67
ALogP
10
HBA
1
HBD
92.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27BrN8O2
MW 527.43
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.60

Activity Summary

Ki 8 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.96 7.96 11.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.96 7.96 11.0 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.53 6.265 297.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 6.38 6.38 414.0 2
Unchecked
CHEMBL612545
 Ki 6.38 6.38 416.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 11.0 nM 7.96 Ability to bind to central serotonin 5-hydroxytryptamine 1A receptor in vitro in... 15115407
Adrenergic receptor alpha-1 Ki = 11.0 nM 7.96 Ability to bind to alpha-1 adrenergic receptor in vitro in cortex of the rat bra... 15115407
5-hydroxytryptamine receptor 1A Ki = 11.0 nM 7.96 Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 1... 19679379
5-hydroxytryptamine receptor 2A Ki = 297.0 nM 6.53 Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after ... 19679379
D(2) dopamine receptor Ki = 414.0 nM 6.38 Ability to bind to Dopamine receptor D2 in vitro in rat sriatal membranes using ... 15115407
Unchecked Ki = 416.87 nM 6.38 Binding affinity of compound towards dopamine receptor D2 was determined 15808487
D(2) dopamine receptor Ki = 414.0 nM 6.38 Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum membrane... 19679379
5-hydroxytryptamine receptor 2A Ki = 997.0 nM 6.0 Ability to bind to central serotonin 5-hydroxytryptamine 2A receptor in vitro in... 15115407

Literature References

PubMed DOI Target Context # Activities
15115407 10.1021/jm030946u Rattus norvegicus 12
15115407 10.1021/jm030946u 5-hydroxytryptamine receptor 1A 3
15115407 10.1021/jm030946u 5-hydroxytryptamine receptor 2A 2
15115407 10.1021/jm030946u D(2) dopamine receptor 1
15115407 10.1021/jm030946u Adrenergic receptor alpha-1 1
15808487 10.1016/j.bmcl.2005.02.012 Unchecked 1
19679379 10.1016/j.ejmech.2009.07.014 5-hydroxytryptamine receptor 1A 1
19679379 10.1016/j.ejmech.2009.07.014 5-hydroxytryptamine receptor 2A 1
19679379 10.1016/j.ejmech.2009.07.014 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine