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Compound Detail

CHEMBL1258647

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O=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1258647
Phase Preclinical
Structure Type MOL
InChI Key SCTHKCGXMXTKHG-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
4.06
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N3O2
MW 415.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.87

Activity Summary

Ki 8 meas. best 9.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.82 9.235 0.2 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.3 8.3 5.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.13 8.13 7.4 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.78 7.065 16.5 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 5.73 5.73 1850.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 23.7 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.151 nM 9.82 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells 20801650
5-hydroxytryptamine receptor 1A Ki = 2.22 nM 8.65 Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillatio... 20801650
5-hydroxytryptamine receptor 2A Ki = 4.95 nM 8.3 Binding affinity to human 5HT2A receptor 20801650
D(2) dopamine receptor Ki = 7.39 nM 8.13 Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO... 20801650
D(2) dopamine receptor Ki = 7.413 nM 8.13 Inhibition of dopamine D2 receptor (unknown origin) -
Sodium-dependent serotonin transporter Ki = 16.5 nM 7.78 Displacement of [3H]-citalopram from human serotonin transporter expressed in HE... 20801650
Sodium-dependent serotonin transporter Ki = 445.0 nM 6.35 Displacement of [3H]-citalopram from human serotonin transporter expressed in HE... 20801650
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 1850.0 nM 5.73 Displacement of [3H]dofetilide from human ERG 20801650

Literature References

PubMed DOI Target Context # Activities
20801650 10.1016/j.bmcl.2010.08.023 5-hydroxytryptamine receptor 1A 4
20801650 10.1016/j.bmcl.2010.08.023 D(2) dopamine receptor 3
20801650 10.1016/j.bmcl.2010.08.023 Mus musculus 3
20801650 10.1016/j.bmcl.2010.08.023 Rattus norvegicus 3
20801650 10.1016/j.bmcl.2010.08.023 Sodium-dependent serotonin transporter 2
20801650 10.1016/j.bmcl.2010.08.023 Unchecked 2
20801650 10.1016/j.bmcl.2010.08.023 5-hydroxytryptamine receptor 2A 1
20801650 10.1016/j.bmcl.2010.08.023 Voltage-gated inwardly rectifying potassium channel KCNH2 1
20801650 10.1016/j.bmcl.2010.08.023 Liver microsomes 1
20801650 10.1016/j.bmcl.2010.08.023 ADMET 1
- 10.1039/C5MD00566C D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine