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Compound Detail

CHEMBL221640

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COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc([18F])nc3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221640
Phase Preclinical
Structure Type MOL
InChI Key XWRCSVSWZWMHPY-GLOFJIOZSA-N
Parent Compound CHEMBL1908879
Active Moiety CHEMBL1908879
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
4.23
ALogP
5
HBA
1
HBD
57.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31FN4O2
MW 461.57
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.42

Activity Summary

Ki 7 meas. best 9.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.35 9.35 0.5 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.92 7.87 12.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.68 7.68 21.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.47 7.47 34.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2095200
 Ki 6.12 6.12 760.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.45 nM 9.35 Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membr... 17266201
D(2) dopamine receptor Ki = 12.0 nM 7.92 Displacement of [3H]spiperone from human dopamine D2(short) expressed in CHO cel... 17266201
D(2) dopamine receptor Ki = 15.0 nM 7.82 Displacement of [3H]spiperone from human dopamine D2(long) expressed in CHO cell... 17266201
5-hydroxytryptamine receptor 1A Ki = 21.0 nM 7.68 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells 17266201
D(4) dopamine receptor Ki = 34.0 nM 7.47 Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell mem... 17266201
Serotonin 2 (5-HT2) receptor Ki = 760.0 nM 6.12 Displacement of [3H]ketanserin from human 5HT2 receptor expressed in CHO cells 17266201
D(1A) dopamine receptor Ki = 1300.0 nM 5.89 Displacement of [3H]SCH 23990 from porcine dopamine D1 in porcine striatal membr... 17266201

Literature References

PubMed DOI Target Context # Activities
17266201 10.1021/jm0611152 D(2) dopamine receptor 2
17266201 10.1021/jm0611152 D(1A) dopamine receptor 1
17266201 10.1021/jm0611152 D(3) dopamine receptor 1
17266201 10.1021/jm0611152 D(4) dopamine receptor 1
17266201 10.1021/jm0611152 5-hydroxytryptamine receptor 1A 1
17266201 10.1021/jm0611152 Serotonin 2 (5-HT2) receptor 1

Data from ChEMBL 36 via Core Engine