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Compound Detail

CHEMBL270056

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Fc1cccc(N2CCN(Cc3cnn4ccccc34)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270056
Phase Preclinical
Structure Type MOL
InChI Key PWOUQMPSBBVTMJ-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
2.19
ALogP
5
HBA
0
HBD
36.7
PSA (Ų)
0.69
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 C17H18FN5
MW 311.36
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.31

Activity Summary

Ki 8 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.06 7.22 8.8 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.66 6.57 220.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.23 6.23 590.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 5.27 5.27 5400.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 8.8 nM 8.06 Displacement of [3H]spiperone from cloned human dopamine D4.4 receptor expressed... 18307287
Unchecked Ki = 87.0 nM 7.06 Displacement of [3H]prazosin from adrenergic alpha1 receptor in pig cortical mem... 18307287
D(2) dopamine receptor Ki = 220.0 nM 6.66 Displacement of [3H]spiperone from cloned human dopamine D2S receptor expressed ... 18307287
Unchecked Ki = 290.0 nM 6.54 Displacement of [3H]8-OH-DPAT from 5HT1A receptor in pig cortical membranes 18307287
D(2) dopamine receptor Ki = 330.0 nM 6.48 Displacement of [3H]spiperone from cloned human dopamine D2L receptor expressed ... 18307287
D(3) dopamine receptor Ki = 590.0 nM 6.23 Displacement of [3H]spiperone from cloned human dopamine D3 receptor expressed i... 18307287
5-hydroxytryptamine receptor 2A Ki = 5400.0 nM 5.27 Displacement of [3H]ketanserin from 5HT2 receptor in pig cortical membranes 18307287
D(1A) dopamine receptor Ki = 7300.0 nM 5.14 Displacement of [3H]SCH23990 from dopamine D1 receptor in pig striatal membrane 18307287

Literature References

PubMed DOI Target Context # Activities
18307287 10.1021/jm701375u Unchecked 6
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