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Compound Detail

CHEMBL4444213

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Fc1ccc(OCCN2CCC(c3c[nH]c4ccc(F)cc34)CC2)c(-c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4444213
Phase Preclinical
Structure Type MOL
InChI Key VVBNOHKTIYSUDZ-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
6.37
ALogP
2
HBA
1
HBD
28.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26F2N2O
MW 432.51
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.97

Activity Summary

Ki 3 meas. best 9.7
IC50 2 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.7 8.81 0.2 2
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 9.3 8.025 0.5 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.6 7.6 25.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 40.2 mL.min-1.g-1 Rattus norvegicus
CL 22.5 mL.min-1.g-1 Homo sapiens
T1/2 0.575 hr Rattus norvegicus
T1/2 1.025 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.2 nM 9.7 Displacement of [3H]8-OH-DAPT from 5-HT1A receptor in human HEK293 cells measure... 36202190
Sodium-dependent serotonin transporter IC50 = 0.5 nM 9.3 Inhibition of serotonin transporter in rat brain tissue assessed as inhibition o... 36202190
5-hydroxytryptamine receptor 1A Ki = 12.0 nM 7.92 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin) expressed in... 31699607
5-hydroxytryptamine receptor 7 Ki = 25.0 nM 7.6 Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHO ce... 31699607
Sodium-dependent serotonin transporter IC50 = 177.0 nM 6.75 Inhibition of rat synaptosomes 5HT transporter assessed as reduction in [3H]sero... 31699607

Literature References

PubMed DOI Target Context # Activities
31699607 10.1016/j.bmcl.2019.126769 Mus musculus 6
31699607 10.1016/j.bmcl.2019.126769 ADMET 4
31699607 10.1016/j.bmcl.2019.126769 5-hydroxytryptamine receptor 1A 2
31699607 10.1016/j.bmcl.2019.126769 5-hydroxytryptamine receptor 7 2
31699607 10.1016/j.bmcl.2019.126769 Sodium-dependent serotonin transporter 2
36202190 10.1016/j.bmcl.2022.129006 Sodium-dependent serotonin transporter 1
36202190 10.1016/j.bmcl.2022.129006 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine