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Compound Detail

CHEMBL196598

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COc1ccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1N1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196598
Phase Preclinical
Structure Type MOL
InChI Key DZKYLEMMURXALW-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

477.5
MW (Da)
3.82
ALogP
5
HBA
1
HBD
51.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30F3N5O2
MW 477.53
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.73

Activity Summary

Ki 6 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 7.55 7.55 28.4 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.46 6.46 345.1 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.42 6.42 382.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.21 6.21 614.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.55 5.55 2833.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 5.54 5.54 2863.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1B Ki = 28.4 nM 7.55 In vitro binding affinity towards cloned human 5-HT1B receptor using [3H]5-carbo... 16143528
5-hydroxytryptamine receptor 1D Ki = 345.1 nM 6.46 In vitro binding affinity towards cloned human 5-HT1D receptor using [3H]5-carbo... 16143528
5-hydroxytryptamine receptor 1A Ki = 382.0 nM 6.42 In vitro binding affinity towards cloned human 5-HT1A receptor using [3H]5-carbo... 16143528
5-hydroxytryptamine receptor 2A Ki = 614.0 nM 6.21 In vitro binding affinity towards cloned human 5-HT2A receptor using [3H]5-carbo... 16143528
5-hydroxytryptamine receptor 2C Ki = 2833.0 nM 5.55 In vitro binding affinity towards cloned human 5-HT2C receptor using [3H]5-carbo... 16143528
5-hydroxytryptamine receptor 6 Ki = 2863.0 nM 5.54 In vitro binding affinity towards cloned human 5-HT6 receptor using [3H]5-carbox... 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