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Compound Detail

CHEMBL411437

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FCCOc1ccccc1N1CCN(Cc2cnn3ccccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL411437
Phase Preclinical
Structure Type MOL
InChI Key RGBHOSATWXCXSR-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 -1.78

Activity Summary

Ki 8 meas. best 8.8
EC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 Ki 8.8 7.9967 1.6 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.82 6.785 150.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.5 6.5 320.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.6 5.6 2500.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1.0 nM 9.0 Agonist activity at rat dopamine D4.2 receptor expressed in CHO10001A cells asse... 18307287
Unchecked Ki = 1.6 nM 8.8 Displacement of [3H]spiperone from cloned human dopamine D4.4 receptor expressed... 18307287
Unchecked Ki = 5.4 nM 8.27 Displacement of [3H]prazosin from adrenergic alpha1 receptor in pig cortical mem... 18307287
Unchecked Ki = 120.0 nM 6.92 Displacement of [3H]8-OH-DPAT from 5HT1A receptor in pig cortical membranes 18307287
D(2) dopamine receptor Ki = 150.0 nM 6.82 Displacement of [3H]spiperone from cloned human dopamine D2L receptor expressed ... 18307287
D(2) dopamine receptor Ki = 180.0 nM 6.75 Displacement of [3H]spiperone from cloned human dopamine D2S receptor expressed ... 18307287
D(3) dopamine receptor Ki = 320.0 nM 6.5 Displacement of [3H]spiperone from cloned human dopamine D3 receptor expressed i... 18307287
D(1A) dopamine receptor Ki = 2500.0 nM 5.6 Displacement of [3H]SCH23990 from dopamine D1 receptor in pig striatal membrane 18307287
5-hydroxytryptamine receptor 2A Ki = 2900.0 nM 5.54 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