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Compound Detail

CHEMBL38151

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O=C(CCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL38151
Phase Preclinical
Structure Type MOL
InChI Key SWEUQJQJCWSLBM-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
5.17
ALogP
2
HBA
1
HBD
36.1
PSA (Ų)
0.62
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22F2N2O
MW 380.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.68

Activity Summary

Ki 8 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 9.1 8.8 0.8 3
Serotonin 2 (5-HT2) receptor
CHEMBL2096671
 Ki 8.75 8.75 1.8 1
D(2) dopamine receptor
CHEMBL339
 Ki 7.0 6.535 99.3 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 2 (5-HT2) receptor Ki = 0.8 nM 9.1 In vitro binding affinity towards 5-hydroxytryptamine 2 receptor in rat striatal... 7901415
Serotonin 2 (5-HT2) receptor Ki = 1.77 nM 8.75 Binding affinity against 5-hydroxytryptamine 2 receptor from rat cortical synapt... 8496917
Serotonin 2 (5-HT2) receptor Ki = 1.96 nM 8.71 In vitro binding affinity towards 5-hydroxytryptamine 2 receptor in rat striatal... 7901415
Serotonin 2 (5-HT2) receptor Ki = 2.56 nM 8.59 In vitro binding affinity towards 5-hydroxytryptamine 2 receptor in rat striatal... 7901415
D(2) dopamine receptor Ki = 99.3 nM 7.0 In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes... 7901415
D(2) dopamine receptor Ki = 220.0 nM 6.66 In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes... 7901415
D(2) dopamine receptor Ki = 231.0 nM 6.64 Binding affinity against dopamine receptor D2 from rat corpus striatum by using ... 8496917
D(2) dopamine receptor Ki = 1440.0 nM 5.84 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 2
8496917 10.1021/jm00062a023 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine