Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL221652

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3cccc([18F])n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221652
Phase Preclinical
Structure Type MOL
InChI Key VUBGTPVVYQBGQN-GLOFJIOZSA-N
Parent Compound CHEMBL217964
Active Moiety CHEMBL217964
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 -1.50

Activity Summary

Ki 7 meas. best 9.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.43 9.43 0.4 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.8 7.8 16.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.8 7.685 16.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.55 7.55 28.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2095200
 Ki 6.35 6.35 450.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 6.06 6.06 870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.37 nM 9.43 Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membr... 17266201
D(2) dopamine receptor Ki = 16.0 nM 7.8 Displacement of [3H]spiperone from human dopamine D2(short) expressed in CHO cel... 17266201
5-hydroxytryptamine receptor 1A Ki = 16.0 nM 7.8 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells 17266201
D(2) dopamine receptor Ki = 27.0 nM 7.57 Displacement of [3H]spiperone from human dopamine D2(long) expressed in CHO cell... 17266201
D(4) dopamine receptor Ki = 28.0 nM 7.55 Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell mem... 17266201
Serotonin 2 (5-HT2) receptor Ki = 450.0 nM 6.35 Displacement of [3H]ketanserin from human 5HT2 receptor expressed in CHO cells 17266201
D(1A) dopamine receptor Ki = 870.0 nM 6.06 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