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Compound Detail

CHEMBL2377445

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O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2377445
Phase Preclinical
Structure Type MOL
InChI Key XKHPZYLJQATCTJ-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
4.51
ALogP
3
HBA
2
HBD
72.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27FN4O2
MW 458.54
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.84

Activity Summary

Ki 6 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.09 8.09 8.1 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.1 7.1 80.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.42 6.42 381.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.42 6.42 384.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 5.94 5.94 1146.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.93 5.93 1165.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 8.1 nM 8.09 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes ... 23524160
D(2) dopamine receptor Ki = 80.0 nM 7.1 Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in HE... 23524160
5-hydroxytryptamine receptor 2A Ki = 384.0 nM 6.42 Displacement of [3H]-ketanserin from 5HT2A in rat cerebral cortex 20 mins by liq... 23524160
Sodium-dependent serotonin transporter Ki = 381.0 nM 6.42 Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by l... 23524160
5-hydroxytryptamine receptor 6 Ki = 1146.0 nM 5.94 Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells afte... 23524160
5-hydroxytryptamine receptor 7 Ki = 1165.0 nM 5.93 Displacement of [3H]-5CT from human 5HT7 receptor expressed in HEK293 cells afte... 23524160

Literature References

PubMed DOI Target Context # Activities
23524160 10.1016/j.ejmech.2013.02.033 5-hydroxytryptamine receptor 7 1
23524160 10.1016/j.ejmech.2013.02.033 5-hydroxytryptamine receptor 6 1
23524160 10.1016/j.ejmech.2013.02.033 D(2) dopamine receptor 1
23524160 10.1016/j.ejmech.2013.02.033 5-hydroxytryptamine receptor 2A 1
23524160 10.1016/j.ejmech.2013.02.033 Sodium-dependent serotonin transporter 1
23524160 10.1016/j.ejmech.2013.02.033 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine