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Compound Detail

CHEMBL284163

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Fc1ccc2c(CCCCN3C4CCC3c3c([nH]c5ccc(F)cc35)C4)noc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL284163
Phase Preclinical
Structure Type MOL
InChI Key RKKLLFDATFBVDR-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
5.67
ALogP
3
HBA
1
HBD
45.1
PSA (Ų)
0.43
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 C24H23F2N3O
MW 407.46
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.81

Activity Summary

Ki 8 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 9.15 7.9775 0.7 4
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 8.21 7.6933 6.1 3
Serotonin 2 (5-HT2) receptor
CHEMBL2096671
 Ki 8.1 8.1 8.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.71 nM 9.15 In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes... 7901415
D(2) dopamine receptor Ki = 2.7 nM 8.57 In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes... 7901415
D(2) dopamine receptor Ki = 2.7 nM 8.57 Binding affinity against dopamine receptor D2 from rat corpus striatum by using ... 8496917
Serotonin 2 (5-HT2) receptor Ki = 6.11 nM 8.21 In vitro binding affinity towards 5-hydroxytryptamine 2 receptor in rat striatal... 7901415
Serotonin 2 (5-HT2) receptor Ki = 7.98 nM 8.1 In vitro binding affinity towards 5-hydroxytryptamine 2 receptor in rat striatal... 7901415
Serotonin 2 (5-HT2) receptor Ki = 7.98 nM 8.1 Binding affinity against 5-hydroxytryptamine 2 receptor from rat cortical synapt... 8496917
Serotonin 2 (5-HT2) receptor Ki = 170.0 nM 6.77 In vitro binding affinity towards 5-hydroxytryptamine 2 receptor in rat striatal... 7901415
D(2) dopamine receptor Ki = 2380.0 nM 5.62 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