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Compound Detail

CHEMBL4582567

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O=c1c(-c2ccc(F)cc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccc(F)cc34)C1)CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4582567
Phase Preclinical
Structure Type MOL
InChI Key SIBAMPHTYYJSCQ-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

532.6
MW (Da)
5.43
ALogP
5
HBA
1
HBD
63.0
PSA (Ų)
0.32
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 C31H34F2N4O2
MW 532.64
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.06

Activity Summary

Ki 6 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.82 7.82 15.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.51 7.51 31.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.32 6.32 484.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.14 6.14 728.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.98 5.98 1047.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.95 5.95 1112.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1033 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 15.0 nM 7.82 Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 ... 31325785
5-hydroxytryptamine receptor 1A Ki = 31.0 nM 7.51 Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cel... 31325785
5-hydroxytryptamine receptor 2A Ki = 484.0 nM 6.32 Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cel... 31325785
5-hydroxytryptamine receptor 6 Ki = 728.0 nM 6.14 Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK cells incubat... 31325785
D(2) dopamine receptor Ki = 1047.0 nM 5.98 Displacement of [3H]-raclopride from human D2 receptor expressed in HEK cells in... 31325785
5-hydroxytryptamine receptor 7 Ki = 1112.0 nM 5.95 Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK cells incuba... 31325785

Literature References

PubMed DOI Target Context # Activities
31325785 10.1016/j.ejmech.2019.07.027 Mus musculus 14
31325785 10.1016/j.ejmech.2019.07.027 5-hydroxytryptamine receptor 1A 1
31325785 10.1016/j.ejmech.2019.07.027 Sodium-dependent serotonin transporter 1
31325785 10.1016/j.ejmech.2019.07.027 5-hydroxytryptamine receptor 2A 1
31325785 10.1016/j.ejmech.2019.07.027 5-hydroxytryptamine receptor 6 1
31325785 10.1016/j.ejmech.2019.07.027 5-hydroxytryptamine receptor 7 1
31325785 10.1016/j.ejmech.2019.07.027 D(2) dopamine receptor 1
31325785 10.1016/j.ejmech.2019.07.027 ADMET 1

Data from ChEMBL 36 via Core Engine