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Compound Detail

CHEMBL338115

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COc1ccc2[nH]c3c(c2c1)CCN=C3C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338115
Phase Preclinical
Structure Type MOL
InChI Key HMBHRMFLDKKSCT-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

214.3
MW (Da)
2.54
ALogP
2
HBA
1
HBD
37.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H14N2O
MW 214.27
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness 0.65

Activity Summary

Ki 8 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.04 6.035 920.0 2
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 5.72 5.715 1900.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.53 5.525 2960.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.38 5.38 4200.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 5.25 5.25 5600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 920.0 nM 6.04 Displacement of [3H]-LSD from human 5-HT2C expressed in human HEK cells assessed... 33528252
5-hydroxytryptamine receptor 2C Ki = 924.0 nM 6.03 Binding affinity towards 5-hydroxytryptamine 2C receptor 14643338
5-hydroxytryptamine receptor 6 Ki = 1900.0 nM 5.72 Binding affinity to 5-HT6R (unknown origin) assessed as inhibition constant 33528252
5-hydroxytryptamine receptor 6 Ki = 1930.0 nM 5.71 Binding affinity towards human 5-hydroxytryptamine 6 receptor 14643338
5-hydroxytryptamine receptor 7 Ki = 2960.0 nM 5.53 Binding affinity towards 5-hydroxytryptamine 7 receptor 14643338
5-hydroxytryptamine receptor 7 Ki = 3000.0 nM 5.52 Displacement of [3H]-citalopram from human 5-HT7 expressed in human HEK cells as... 33528252
5-hydroxytryptamine receptor 2A Ki = 4200.0 nM 5.38 Displacement of [3H]-LSD from human 5-HT2A expressed in human HEK cells assessed... 33528252
5-hydroxytryptamine receptor 2A Ki = 5600.0 nM 5.25 Binding affinity towards 5-hydroxytryptamine 2A receptor 14643338

Literature References

PubMed DOI Target Context # Activities
6195312 10.1021/np50028a027 CHO 9
33062168 10.1021/acsmedchemlett.9b00555 Prostaglandin G/H synthase 2 3
14643338 10.1016/j.bmcl.2003.09.027 Nischarin 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
14643338 10.1016/j.bmcl.2003.09.027 Dopamine receptor 1
14643338 10.1016/j.bmcl.2003.09.027 Alpha-2C adrenergic receptor 1
14643338 10.1016/j.bmcl.2003.09.027 Alpha-2B adrenergic receptor 1
14643338 10.1016/j.bmcl.2003.09.027 Alpha-1B adrenergic receptor 1
14643338 10.1016/j.bmcl.2003.09.027 Alpha-1A adrenergic receptor 1
14643338 10.1016/j.bmcl.2003.09.027 Muscarinic acetylcholine receptor 1
14643338 10.1016/j.bmcl.2003.09.027 Metabotropic glutamate receptor 1
14643338 10.1016/j.bmcl.2003.09.027 GABA-A receptor; anion channel 1
33528252 10.1021/acs.jmedchem.0c01887 5-hydroxytryptamine receptor 7 1
14643338 10.1016/j.bmcl.2003.09.027 5-hydroxytryptamine receptor 6 1
14643338 10.1016/j.bmcl.2003.09.027 5-hydroxytryptamine receptor 5A 1
14643338 10.1016/j.bmcl.2003.09.027 Serotonin 3 (5-HT3) receptor 1
14643338 10.1016/j.bmcl.2003.09.027 5-hydroxytryptamine receptor 2C 1
14643338 10.1016/j.bmcl.2003.09.027 5-hydroxytryptamine receptor 2A 1
14643338 10.1016/j.bmcl.2003.09.027 5-hydroxytryptamine receptor 1D 1
14643338 10.1016/j.bmcl.2003.09.027 5-hydroxytryptamine receptor 1B 1

Data from ChEMBL 36 via Core Engine