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Compound Detail

CHEMBL195927

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COc1ccccc1N1CCC(C(=O)Nc2ccc(OC)c(N3CCN(C)CC3)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL195927
Phase Preclinical
Structure Type MOL
InChI Key SYERHDJULLPKRY-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
3.31
ALogP
6
HBA
1
HBD
57.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34N4O3
MW 438.57
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.44

Activity Summary

Ki 4 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 8.01 8.01 9.7 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.81 7.81 15.4 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.81 7.81 15.4 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.0 5.0 9954.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1B Ki = 9.68 nM 8.01 In vitro binding affinity towards cloned human 5-HT1B receptor using [3H]5-carbo... 16143528
5-hydroxytryptamine receptor 1D Ki = 15.4 nM 7.81 In vitro binding affinity towards cloned human 5-HT1D receptor using [3H]5-carbo... 16143528
5-hydroxytryptamine receptor 1A Ki = 15.4 nM 7.81 In vitro binding affinity towards cloned human 5-HT1A receptor using [3H]5-carbo... 16143528
5-hydroxytryptamine receptor 2C Ki = 9954.0 nM 5.0 In vitro binding affinity towards cloned human 5-HT2C receptor using [3H]5-carbo... 16143528

Literature References

PubMed DOI Target Context # Activities
16143528 10.1016/j.bmcl.2005.07.024 Muscarinic acetylcholine receptor M3 1
16143528 10.1016/j.bmcl.2005.07.024 D(2) dopamine receptor 1
16143528 10.1016/j.bmcl.2005.07.024 5-hydroxytryptamine receptor 7 1
16143528 10.1016/j.bmcl.2005.07.024 5-hydroxytryptamine receptor 6 1
16143528 10.1016/j.bmcl.2005.07.024 5-hydroxytryptamine receptor 2C 1
16143528 10.1016/j.bmcl.2005.07.024 5-hydroxytryptamine receptor 2A 1
16143528 10.1016/j.bmcl.2005.07.024 5-hydroxytryptamine receptor 1A 1
16143528 10.1016/j.bmcl.2005.07.024 Unchecked 1
16143528 10.1016/j.bmcl.2005.07.024 Muscarinic acetylcholine receptor M5 1
16143528 10.1016/j.bmcl.2005.07.024 Muscarinic acetylcholine receptor M4 1
16143528 10.1016/j.bmcl.2005.07.024 5-hydroxytryptamine receptor 1D 1
16143528 10.1016/j.bmcl.2005.07.024 5-hydroxytryptamine receptor 1B 1
16143528 10.1016/j.bmcl.2005.07.024 Muscarinic acetylcholine receptor M2 1
16143528 10.1016/j.bmcl.2005.07.024 Muscarinic acetylcholine receptor M1 1
16143528 10.1016/j.bmcl.2005.07.024 Histamine H1 receptor 1
16143528 10.1016/j.bmcl.2005.07.024 Mu-type opioid receptor 1
16143528 10.1016/j.bmcl.2005.07.024 Delta-type opioid receptor 1
16143528 10.1016/j.bmcl.2005.07.024 Kappa-type opioid receptor 1
16143528 10.1016/j.bmcl.2005.07.024 D(1B) dopamine receptor 1
16143528 10.1016/j.bmcl.2005.07.024 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine