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Compound Detail

CHEMBL117405

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CC(C)NC[C@H](O)COc1cccc2[nH]ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117405
Phase Preclinical
Structure Type MOL
InChI Key JZQKKSLKJUAGIC-NSHDSACASA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
1.91
ALogP
3
HBA
3
HBD
57.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H20N2O2
MW 248.33
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.38

Activity Summary

Ki 5 meas. best 9.36
IC50 4 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL213
 Ki 9.36 9.36 0.4 1
Beta-1 adrenergic receptor
CHEMBL213
 IC50 9.12 9.12 0.8 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 8.97 8.97 1.1 1
Beta-2 adrenergic receptor
CHEMBL210
 IC50 8.8 8.8 1.6 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.8 7.8 16.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 7.55 7.55 28.0 1
Beta-3 adrenergic receptor
CHEMBL246
 Ki 7.44 7.44 36.0 1
Beta-3 adrenergic receptor
CHEMBL246
 IC50 7.32 7.32 48.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor Ki = 0.434 nM 9.36 DRUGMATRIX: Adrenergic beta1 radioligand binding (ligand: [125I] Cyanopindolol) -
Beta-1 adrenergic receptor IC50 = 0.752 nM 9.12 DRUGMATRIX: Adrenergic beta1 radioligand binding (ligand: [125I] Cyanopindolol) -
Beta-2 adrenergic receptor Ki = 1.08 nM 8.97 DRUGMATRIX: Adrenergic beta2 radioligand binding (ligand: [3H] CGP-12177) -
Beta-2 adrenergic receptor IC50 = 1.571 nM 8.8 DRUGMATRIX: Adrenergic beta2 radioligand binding (ligand: [3H] CGP-12177) -
5-hydroxytryptamine receptor 1A Ki = 16.0 nM 7.8 DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: ... -
5-hydroxytryptamine receptor 1A IC50 = 28.0 nM 7.55 DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: ... -
Beta-3 adrenergic receptor Ki = 36.0 nM 7.44 DRUGMATRIX: Adrenergic beta3 radioligand binding (ligand: [125I] Cyanopindolol) -
Beta-3 adrenergic receptor IC50 = 48.0 nM 7.32 DRUGMATRIX: Adrenergic beta3 radioligand binding (ligand: [125I] Cyanopindolol) -
5-hydroxytryptamine receptor 1A Ki = 110.0 nM 6.96 Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor 9873746

Literature References

PubMed DOI Target Context # Activities
9873746 10.1016/s0960-894x(98)00619-2 5-hydroxytryptamine receptor 1A 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
3005570 10.1021/jm00152a017 Erythrocyte beta receptor 1
17417631 10.1038/nchembio873 Unchecked 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine