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Compound Detail

CHEMBL457024

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CCCN(CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2c(O)cccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL457024
Phase Preclinical
Structure Type MOL
InChI Key ACDYFMOSSUKHJD-QHCPKHFHSA-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 -0.95

Activity Summary

Ki 8 meas. best 9.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.08 9.08 0.8 1
D(3) dopamine receptor
CHEMBL3138
 Ki 9.08 9.08 0.8 3
D(2) dopamine receptor
CHEMBL217
 Ki 7.58 7.58 26.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 7.58 7.58 26.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.825 nM 9.08 Displacement of [3H]Spiperone from rat dopamine D3 receptor expressed in HEK293 ... 19053758
D(3) dopamine receptor Ki = 0.825 nM 9.08 Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 ... 19427222
D(3) dopamine receptor Ki = 0.825 nM 9.08 Displacement of [3H]spiperone from cloned dopamine D3 receptor expressed in HEK ... 20146482
D(3) dopamine receptor Ki = 0.83 nM 9.08 Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed ... 22642365
D(2) dopamine receptor Ki = 26.0 nM 7.58 Displacement of [3H]Spiperone from rat dopamine D2L receptor expressed in HEK293... 19053758
D(2) dopamine receptor Ki = 26.0 nM 7.58 Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293... 19427222
D(2) dopamine receptor Ki = 26.0 nM 7.58 Displacement of [3H]spiperone from cloned dopamine D2L receptor expressed in HEK... 20146482
D(2) dopamine receptor Ki = 26.0 nM 7.58 Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed... 22642365

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
20146482 10.1021/jm901618d D(2) dopamine receptor 1
20146482 10.1021/jm901618d D(3) dopamine receptor 1
20146482 10.1021/jm901618d Unchecked 1
22642365 10.1021/jm300268s Unchecked 1
22642365 10.1021/jm300268s D(2) dopamine receptor 1
22642365 10.1021/jm300268s D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine