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Compound Detail

CHEMBL284172

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Fc1ccc2c(CCCN3C4CCC3c3c([nH]c5ccc(F)cc35)C4)noc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL284172
Phase Preclinical
Structure Type MOL
InChI Key FUWBTIWZNWXCRS-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
5.28
ALogP
3
HBA
1
HBD
45.1
PSA (Ų)
0.51
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21F2N3O
MW 393.44
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.88

Activity Summary

Ki 8 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 8.37 8.2067 4.2 3
Serotonin 2 (5-HT2) receptor
CHEMBL2096671
 Ki 8.07 8.07 8.5 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.63 6.3475 233.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 2 (5-HT2) receptor Ki = 4.25 nM 8.37 In vitro binding affinity towards 5-hydroxytryptamine 2 receptor in rat striatal... 7901415
Serotonin 2 (5-HT2) receptor Ki = 6.62 nM 8.18 In vitro binding affinity towards 5-hydroxytryptamine 2 receptor in rat striatal... 7901415
Serotonin 2 (5-HT2) receptor Ki = 8.54 nM 8.07 In vitro binding affinity towards 5-hydroxytryptamine 2 receptor in rat striatal... 7901415
Serotonin 2 (5-HT2) receptor Ki = 8.54 nM 8.07 Binding affinity against 5-hydroxytryptamine 2 receptor from rat cortical synapt... 8496917
D(2) dopamine receptor Ki = 233.0 nM 6.63 In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes... 7901415
D(2) dopamine receptor Ki = 308.0 nM 6.51 In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes... 7901415
D(2) dopamine receptor Ki = 308.0 nM 6.51 Binding affinity against dopamine receptor D2 from rat corpus striatum by using ... 8496917
D(2) dopamine receptor Ki = 1840.0 nM 5.74 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