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Compound Detail

CHEMBL196370

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COc1ccc(NC(=O)N2CCN(c3ccccc3OC)CC2)cc1N1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196370
Phase Preclinical
Structure Type MOL
InChI Key FBDANPRMCCLYRK-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
2.81
ALogP
6
HBA
1
HBD
60.5
PSA (Ų)
0.77
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 C24H33N5O3
MW 439.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.41

Activity Summary

Ki 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 8.7 8.305 2.0 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.97 6.97 105.9 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.19 6.19 641.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.85 5.85 1412.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.71 5.71 1937.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 5.62 5.62 2410.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.17 5.17 6739.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1B Ki = 2.0 nM 8.7 Affinity towards 5-hydroxytryptamine 1B receptor 16143528
5-hydroxytryptamine receptor 1B Ki = 12.4 nM 7.91 In vitro binding affinity towards cloned human 5-HT1B receptor using [3H]5-carbo... 16143528
5-hydroxytryptamine receptor 1D Ki = 105.9 nM 6.97 In vitro binding affinity towards cloned human 5-HT1D receptor using [3H]5-carbo... 16143528
5-hydroxytryptamine receptor 1A Ki = 641.0 nM 6.19 In vitro binding affinity towards cloned human 5-HT1A receptor using [3H]5-carbo... 16143528
5-hydroxytryptamine receptor 7 Ki = 1412.0 nM 5.85 In vitro binding affinity towards cloned human 5-HT7 receptor using [3H]5-carbox... 16143528
5-hydroxytryptamine receptor 2C Ki = 1937.0 nM 5.71 In vitro binding affinity towards cloned human 5-HT2C receptor using [3H]5-carbo... 16143528
5-hydroxytryptamine receptor 6 Ki = 2410.0 nM 5.62 In vitro binding affinity towards cloned human 5-HT6 receptor using [3H]5-carbox... 16143528
5-hydroxytryptamine receptor 2A Ki = 6739.0 nM 5.17 In vitro binding affinity towards cloned human 5-HT2A receptor using [3H]5-carbo... 16143528

Literature References

PubMed DOI Target Context # Activities
16143528 10.1016/j.bmcl.2005.07.024 5-hydroxytryptamine receptor 1B 2
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 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