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Compound Detail

CHEMBL71899

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CCCN(CCC)C1CCc2ccc3[nH]cc(CC(F)(F)F)c3c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71899
Phase Preclinical
Structure Type MOL
InChI Key LKUMKJQSYINUSG-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
5.25
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.75
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 C20H27F3N2
MW 352.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.46

Activity Summary

Ki 7 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.75 7.245 18.0 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.27 7.27 54.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 7.07 6.585 86.0 2
D(3) dopamine receptor
CHEMBL3138
 Ki 6.87 6.87 134.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.39 6.39 409.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 18.0 nM 7.75 Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, usin... 7783152
5-hydroxytryptamine receptor 1D Ki = 54.0 nM 7.27 Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-... 7783152
D(2) dopamine receptor Ki = 86.0 nM 7.07 Binding affinity against Dopamine receptor D2 expressed in CHO-K1 cells, using [... 7783152
D(3) dopamine receptor Ki = 134.0 nM 6.87 The compound was tested in vitro for binding affinity against cloned mammalian D... 7783152
5-hydroxytryptamine receptor 1A Ki = 182.0 nM 6.74 Displacement of the radioligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A recept... 7932553
5-hydroxytryptamine receptor 1B Ki = 409.0 nM 6.39 Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K... 7783152
D(2) dopamine receptor Ki = 796.0 nM 6.1 Displacement of the radioligand [3H]spiperone from D2 receptor 7932553

Literature References

PubMed DOI Target Context # Activities
7932553 10.1021/jm00046a010 Rattus norvegicus 7
7783152 10.1021/jm00012a021 Rattus norvegicus 6
7932553 10.1021/jm00046a010 5-hydroxytryptamine receptor 1A 1
7932553 10.1021/jm00046a010 D(2) dopamine receptor 1
7783152 10.1021/jm00012a021 5-hydroxytryptamine receptor 1A 1
7783152 10.1021/jm00012a021 5-hydroxytryptamine receptor 1D 1
7783152 10.1021/jm00012a021 5-hydroxytryptamine receptor 1B 1
7783152 10.1021/jm00012a021 D(2) dopamine receptor 1
7783152 10.1021/jm00012a021 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine