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Compound Detail

CHEMBL272853

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FCCOc1ccc(N2CCN(Cc3cc4ccccn4n3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL272853
Phase Preclinical
Structure Type MOL
InChI Key MUMVCUPHGPDDKM-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 -1.83

Activity Summary

Ki 8 meas. best 7.89
EC50 1 meas. best 8.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.04 8.04 9.1 1
Unchecked
CHEMBL612545
 Ki 7.89 6.3767 13.0 3
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 5.26 5.26 5500.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 4.82 4.82 15000.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 4.54 4.54 29000.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 4.52 4.41 30000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 9.1 nM 8.04 Agonist activity at rat dopamine D4.2 receptor expressed in CHO10001A cells asse... 18307287
Unchecked Ki = 13.0 nM 7.89 Displacement of [3H]spiperone from cloned human dopamine D4.4 receptor expressed... 18307287
Unchecked Ki = 1400.0 nM 5.85 Displacement of [3H]8-OH-DPAT from 5HT1A receptor in pig cortical membranes 18307287
Unchecked Ki = 4100.0 nM 5.39 Displacement of [3H]prazosin from adrenergic alpha1 receptor in pig cortical mem... 18307287
5-hydroxytryptamine receptor 2A Ki = 5500.0 nM 5.26 Displacement of [3H]ketanserin from 5HT2 receptor in pig cortical membranes 18307287
D(3) dopamine receptor Ki = 15000.0 nM 4.82 Displacement of [3H]spiperone from cloned human dopamine D3 receptor expressed i... 18307287
D(1A) dopamine receptor Ki = 29000.0 nM 4.54 Displacement of [3H]SCH23990 from dopamine D1 receptor in pig striatal membrane 18307287
D(2) dopamine receptor Ki = 30000.0 nM 4.52 Displacement of [3H]spiperone from cloned human dopamine D2L receptor expressed ... 18307287
D(2) dopamine receptor Ki = 50000.0 nM 4.3 Displacement of [3H]spiperone from cloned human dopamine D2S receptor expressed ... 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