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Compound Detail

CHEMBL407818

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Oc1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL407818
Phase Preclinical
Structure Type MOL
InChI Key GDEQPGACTRNZFK-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
2.36
ALogP
5
HBA
1
HBD
44.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N4O
MW 308.38
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.58

Activity Summary

Ki 8 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.7 6.57 20.0 3
D(3) dopamine receptor
CHEMBL234
 Ki 5.47 5.47 3400.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.21 4.635 6100.0 2
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.0 5.0 9900.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 4.61 4.61 24700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 20.0 nM 7.7 Displacement of [3H]spiperone from cloned human dopamine D4.4 receptor expressed... 18307287
Unchecked Ki = 82.0 nM 7.09 Displacement of [3H]prazosin from adrenergic alpha1 receptor in pig cortical mem... 18307287
D(3) dopamine receptor Ki = 3400.0 nM 5.47 Displacement of [3H]spiperone from cloned human dopamine D3 receptor expressed i... 18307287
D(2) dopamine receptor Ki = 6100.0 nM 5.21 Displacement of [3H]spiperone from cloned human dopamine D2L receptor expressed ... 18307287
D(1A) dopamine receptor Ki = 9900.0 nM 5.0 Displacement of [3H]SCH23990 from dopamine D1 receptor in pig striatal membrane 18307287
Unchecked Ki = 12000.0 nM 4.92 Displacement of [3H]8-OH-DPAT from 5HT1A receptor in pig cortical membranes 18307287
5-hydroxytryptamine receptor 2A Ki = 24700.0 nM 4.61 Displacement of [3H]ketanserin from 5HT2 receptor in pig cortical membranes 18307287
D(2) dopamine receptor Ki = 87000.0 nM 4.06 Displacement of [3H]spiperone from cloned human dopamine D2S receptor expressed ... 18307287

Literature References

PubMed DOI Target Context # Activities
18307287 10.1021/jm701375u Unchecked 3
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