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Compound Detail

CHEMBL291254

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O=C(CCCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL291254
Phase Preclinical
Structure Type MOL
InChI Key VFPYMAAKRGRXBH-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
5.56
ALogP
2
HBA
1
HBD
36.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24F2N2O
MW 394.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.62

Activity Summary

Ki 8 meas. best 8.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 8.73 8.0733 1.9 3
D(2) dopamine receptor
CHEMBL339
 Ki 8.59 7.685 2.6 4
Serotonin 2 (5-HT2) receptor
CHEMBL2096671
 Ki 7.8 7.8 15.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 2 (5-HT2) receptor Ki = 1.87 nM 8.73 In vitro binding affinity towards 5-hydroxytryptamine 2 receptor in rat striatal... 7901415
D(2) dopamine receptor Ki = 2.59 nM 8.59 In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes... 7901415
D(2) dopamine receptor Ki = 2.77 nM 8.56 In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes... 7901415
Serotonin 2 (5-HT2) receptor Ki = 2.98 nM 8.53 In vitro binding affinity towards 5-hydroxytryptamine 2 receptor in rat striatal... 7901415
Serotonin 2 (5-HT2) receptor Ki = 15.7 nM 7.8 Binding affinity against 5-hydroxytryptamine 2 receptor from rat cortical synapt... 8496917
D(2) dopamine receptor Ki = 34.1 nM 7.47 Binding affinity against dopamine receptor D2 from rat corpus striatum by using ... 8496917
Serotonin 2 (5-HT2) receptor Ki = 109.0 nM 6.96 In vitro binding affinity towards 5-hydroxytryptamine 2 receptor in rat striatal... 7901415
D(2) dopamine receptor Ki = 755.0 nM 6.12 In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes... 7901415

Literature References

PubMed DOI Target Context # Activities
7901415 10.1021/jm00073a005 Serotonin 2 (5-HT2) receptor 3
7901415 10.1021/jm00073a005 D(2) dopamine receptor 3
7901415 10.1021/jm00073a005 Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor 3
8496917 10.1021/jm00062a023 Serotonin 2 (5-HT2) receptor 1
8496917 10.1021/jm00062a023 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine