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Compound Detail

CHEMBL2377591

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COc1ccc2[nH]cc(C3CCN(CCCCN4C(=O)CC(c5c[nH]c6ccccc56)C4=O)CC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2377591
Phase Preclinical
Structure Type MOL
InChI Key WWVWWIXBKONYMX-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

498.6
MW (Da)
5.16
ALogP
4
HBA
2
HBD
81.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34N4O3
MW 498.63
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.56

Activity Summary

Ki 10 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.66 8.66 2.2 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.8 6.8 159.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.79 6.79 161.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.68 6.68 210.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.46 6.46 345.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.3 6.3 498.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.3 6.3 498.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 2.2 nM 8.66 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes ... 23524160
5-hydroxytryptamine receptor 6 Ki = 159.0 nM 6.8 Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells afte... 23524160
5-hydroxytryptamine receptor 6 Ki = 159.0 nM 6.8 Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells inc... 31586817
D(2) dopamine receptor Ki = 161.0 nM 6.79 Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in HE... 23524160
D(2) dopamine receptor Ki = 161.0 nM 6.79 Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell... 31586817
Sodium-dependent serotonin transporter Ki = 210.0 nM 6.68 Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by l... 23524160
5-hydroxytryptamine receptor 7 Ki = 345.0 nM 6.46 Displacement of [3H]-5CT from human 5HT7 receptor expressed in HEK293 cells afte... 23524160
5-hydroxytryptamine receptor 7 Ki = 345.0 nM 6.46 Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells inc... 31586817
5-hydroxytryptamine receptor 2A Ki = 498.0 nM 6.3 Displacement of [3H]-ketanserin from 5HT2A in rat cerebral cortex 20 mins by liq... 23524160
5-hydroxytryptamine receptor 2A Ki = 498.0 nM 6.3 Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in rat cort... 31586817

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
31586817 10.1016/j.ejmech.2019.111736 5-hydroxytryptamine receptor 7 1
31586817 10.1016/j.ejmech.2019.111736 5-hydroxytryptamine receptor 6 1
31586817 10.1016/j.ejmech.2019.111736 D(2) dopamine receptor 1
31586817 10.1016/j.ejmech.2019.111736 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine