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Compound Detail

CHEMBL4462139

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O=c1c(-c2ccc(F)cc2)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccccc23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4462139
Phase Preclinical
Structure Type MOL
InChI Key FYHOSCUNTXUTGZ-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

510.6
MW (Da)
5.41
ALogP
5
HBA
1
HBD
62.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H31FN4O2
MW 510.61
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.04

Activity Summary

Ki 6 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.34 7.34 46.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.34 7.34 46.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.36 6.36 435.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.16 6.16 697.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.02 6.02 963.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.84 5.84 1444.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.09217 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 46.0 nM 7.34 Displacement of [3H]-citalopram from SERT in rat cortex tissue measured after 60... 30703658
5-hydroxytryptamine receptor 1A Ki = 46.0 nM 7.34 Displacement of [3H]-8-OH-DPAT from recombinant human 5HT1A receptor expressed i... 30703658
5-hydroxytryptamine receptor 2A Ki = 435.0 nM 6.36 Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed ... 30703658
5-hydroxytryptamine receptor 6 Ki = 697.0 nM 6.16 Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in HEK29... 30703658
D(2) dopamine receptor Ki = 963.0 nM 6.02 Displacement of [3H]-raclopride from recombinant human D2 receptor expressed in ... 30703658
5-hydroxytryptamine receptor 7 Ki = 1444.0 nM 5.84 Displacement of [3H]-5-CT from recombinant human 5HT7 receptor expressed in HEK2... 30703658

Literature References

PubMed DOI Target Context # Activities
30703658 10.1016/j.ejmech.2019.01.031 Mus musculus 12
30703658 10.1016/j.ejmech.2019.01.031 ADMET 1
30703658 10.1016/j.ejmech.2019.01.031 D(2) dopamine receptor 1
30703658 10.1016/j.ejmech.2019.01.031 5-hydroxytryptamine receptor 7 1
30703658 10.1016/j.ejmech.2019.01.031 5-hydroxytryptamine receptor 6 1
30703658 10.1016/j.ejmech.2019.01.031 5-hydroxytryptamine receptor 2A 1
30703658 10.1016/j.ejmech.2019.01.031 Sodium-dependent serotonin transporter 1
30703658 10.1016/j.ejmech.2019.01.031 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine