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Compound Detail

CHEMBL405260

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FCCOc1ccccc1N1CCN(Cc2cc3ccccn3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL405260
Phase Preclinical
Structure Type MOL
InChI Key GACKYORUNWZVHC-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.00
ALogP
5
HBA
0
HBD
33.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23FN4O
MW 354.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.74

Activity Summary

Ki 8 meas. best 8.89
EC50 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 9.1 9.1 0.8 1
Unchecked
CHEMBL612545
 Ki 8.89 7.1767 1.3 3
D(2) dopamine receptor
CHEMBL217
 Ki 7.34 7.22 46.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.03 6.03 940.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.32 5.32 4800.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 0.8 nM 9.1 Agonist activity at rat dopamine D4.2 receptor expressed in CHO10001A cells asse... 18307287
Unchecked Ki = 1.3 nM 8.89 Displacement of [3H]spiperone from cloned human dopamine D4.4 receptor expressed... 18307287
Unchecked Ki = 40.0 nM 7.4 Displacement of [3H]prazosin from adrenergic alpha1 receptor in pig cortical mem... 18307287
D(2) dopamine receptor Ki = 46.0 nM 7.34 Displacement of [3H]spiperone from cloned human dopamine D2L receptor expressed ... 18307287
D(2) dopamine receptor Ki = 79.0 nM 7.1 Displacement of [3H]spiperone from cloned human dopamine D2S receptor expressed ... 18307287
D(3) dopamine receptor Ki = 940.0 nM 6.03 Displacement of [3H]spiperone from cloned human dopamine D3 receptor expressed i... 18307287
D(1A) dopamine receptor Ki = 4800.0 nM 5.32 Displacement of [3H]SCH23990 from dopamine D1 receptor in pig striatal membrane 18307287
Unchecked Ki = 5700.0 nM 5.24 Displacement of [3H]8-OH-DPAT from 5HT1A receptor in pig cortical membranes 18307287
5-hydroxytryptamine receptor 2A Ki = 13000.0 nM 4.89 Displacement of [3H]ketanserin from 5HT2 receptor in pig cortical membranes 18307287

Literature References

PubMed DOI Target Context # Activities
18307287 10.1021/jm701375u Unchecked 8
18307287 10.1021/jm701375u D(2) dopamine receptor 2
18307287 10.1021/jm701375u D(3) dopamine receptor 1
18307287 10.1021/jm701375u D(1A) dopamine receptor 1
18307287 10.1021/jm701375u 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine