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Compound Detail

CHEMBL456825

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CCCN(CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(O)cc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL456825
Phase Preclinical
Structure Type MOL
InChI Key POVCSYONXDMZKL-XMMPIXPASA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

393.6
MW (Da)
3.78
ALogP
4
HBA
1
HBD
29.9
PSA (Ų)
0.78
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 C25H35N3O
MW 393.58
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.92

Activity Summary

Ki 8 meas. best 8.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.75 8.75 1.8 1
D(3) dopamine receptor
CHEMBL3138
 Ki 8.75 8.75 1.8 3
D(2) dopamine receptor
CHEMBL217
 Ki 7.39 7.39 40.6 1
D(2) dopamine receptor
CHEMBL339
 Ki 7.39 7.39 40.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.77 nM 8.75 Displacement of [3H]Spiperone from rat dopamine D3 receptor expressed in HEK293 ... 19053758
D(3) dopamine receptor Ki = 1.77 nM 8.75 Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 ... 19427222
D(3) dopamine receptor Ki = 1.77 nM 8.75 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK29... 20038106
D(3) dopamine receptor Ki = 1.77 nM 8.75 Displacement of [3H]spiperone from rat D3 receptor expressed in HEK293 cells 20605099
D(2) dopamine receptor Ki = 40.6 nM 7.39 Displacement of [3H]Spiperone from rat dopamine D2L receptor expressed in HEK293... 19053758
D(2) dopamine receptor Ki = 40.6 nM 7.39 Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293... 19427222
D(2) dopamine receptor Ki = 40.6 nM 7.39 Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK2... 20038106
D(2) dopamine receptor Ki = 40.6 nM 7.39 Displacement of [3H]spiperone from rat D2 receptor expressed in HEK293 cells 20605099

Literature References

PubMed DOI Target Context # Activities
19053758 10.1021/jm8008629 D(2) dopamine receptor 1
19053758 10.1021/jm8008629 D(3) dopamine receptor 1
19053758 10.1021/jm8008629 Unchecked 1
19427222 10.1016/j.bmc.2009.04.031 D(2) dopamine receptor 1
19427222 10.1016/j.bmc.2009.04.031 D(3) dopamine receptor 1
19427222 10.1016/j.bmc.2009.04.031 Unchecked 1
20038106 10.1021/jm901184n Unchecked 1
20038106 10.1021/jm901184n D(2) dopamine receptor 1
20038106 10.1021/jm901184n D(3) dopamine receptor 1
20605099 10.1016/j.bmc.2010.06.025 D(2) dopamine receptor 1
20605099 10.1016/j.bmc.2010.06.025 D(3) dopamine receptor 1
20605099 10.1016/j.bmc.2010.06.025 Unchecked 1

Data from ChEMBL 36 via Core Engine