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Compound Detail

CHEMBL344677

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COc1ccccc1N1CCN(CCCCNC(=O)c2cccc3ccnn23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL344677
Phase Preclinical
Structure Type MOL
InChI Key XVKBKIBQGMWRDG-UHFFFAOYSA-N
8
Targets
13
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
2.68
ALogP
6
HBA
1
HBD
62.1
PSA (Ų)
0.58
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 C23H29N5O2
MW 407.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.66

Activity Summary

Ki 13 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.05 8.05 8.9 2
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 7.75 7.75 18.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.66 7.66 22.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.54 7.54 28.8 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.47 7.03 34.0 4
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.11 6.11 780.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.92 5.92 1200.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2095200
 Ki 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 8.9 nM 8.05 Binding affinity for human Dopamine receptor D4 by [3H]- spiperone displacement. 12361386
D(4) dopamine receptor Ki = 8.913 nM 8.05 Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell mem... 17266201
Adrenergic receptor alpha-1 Ki = 18.0 nM 7.75 Displacement of [3H]- ketanserin from porcine Alpha-1 adrenergic receptor 12361386
5-hydroxytryptamine receptor 1A Ki = 22.0 nM 7.66 Displacement of [3H]- 8-OH-DPAT from porcine 5-hydroxytryptamine 1A receptor 12361386
D(3) dopamine receptor Ki = 29.0 nM 7.54 Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement. 12361386
D(3) dopamine receptor Ki = 28.84 nM 7.54 Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membr... 17266201
D(2) dopamine receptor Ki = 34.0 nM 7.47 Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO ... 26299826
D(2) dopamine receptor Ki = 98.0 nM 7.01 Binding affinity for human Dopamine receptor D2 (short) by [3H]- spiperone displ... 12361386
D(2) dopamine receptor Ki = 150.0 nM 6.82 Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displa... 12361386
D(2) dopamine receptor Ki = 151.36 nM 6.82 Binding affinity to dopamine D2 17266201
5-hydroxytryptamine receptor 2A Ki = 780.0 nM 6.11 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 ce... 26299826
D(1A) dopamine receptor Ki = 1200.0 nM 5.92 Binding affinity for porcine Dopamine receptor D1 by [3H]-SCH- 23390 displacemen... 12361386
Serotonin 2 (5-HT2) receptor Ki = 2000.0 nM 5.7 Binding affinity for porcine 5-hydroxytryptamine 2 receptor using [3H]- ketanser... 12361386

Literature References

PubMed DOI Target Context # Activities
12361386 10.1021/jm025558r D(2) dopamine receptor 2
12361386 10.1021/jm025558r Dopamine receptors; D2 & D3 2
26299826 10.1016/j.bmc.2015.07.050 5-hydroxytryptamine receptor 2A 1
12361386 10.1021/jm025558r D(1A) dopamine receptor 1
26299826 10.1016/j.bmc.2015.07.050 Unchecked 1
26299826 10.1016/j.bmc.2015.07.050 D(2) dopamine receptor 1
17266201 10.1021/jm0611152 D(2) dopamine receptor 1
17266201 10.1021/jm0611152 D(4) dopamine receptor 1
17266201 10.1021/jm0611152 D(3) dopamine receptor 1
17266201 10.1021/jm0611152 Dopamine receptors; D3 & D4 1
17266201 10.1021/jm0611152 Dopamine receptors; D2 & D3 1
12361386 10.1021/jm025558r Dopamine receptors; D3 & D4 1
12361386 10.1021/jm025558r Adrenergic receptor alpha-1 1
12361386 10.1021/jm025558r Serotonin 2 (5-HT2) receptor 1
12361386 10.1021/jm025558r 5-hydroxytryptamine receptor 1A 1
12361386 10.1021/jm025558r D(4) dopamine receptor 1
12361386 10.1021/jm025558r D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine