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Compound Detail

CHEMBL2110300

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CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(CC4COC(=O)N4)cc32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2110300
Phase Preclinical
Structure Type MOL
InChI Key JLDUTSKKXXJGGG-AGPCZUQZSA-N
4
Targets
9
Activities
1
Assay Types
5
PK Parameters
10
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
2.63
ALogP
3
HBA
2
HBD
57.4
PSA (Ų)
0.91
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 C18H23N3O2
MW 313.40
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.12

Activity Summary

IC50 9 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 7.8 7.155 15.8 4
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 6.95 6.6633 112.2 3
5-hydroxytryptamine receptor 1F
CHEMBL1805
 IC50 6.44 6.44 363.1 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 5.45 5.45 3548.1 1

Pharmacokinetic Data

Parameter Value Units Species
CL 40.0 mL.min-1.kg-1 Rattus norvegicus
F 35.0 % Rattus norvegicus
F 41.0 % Homo sapiens
T1/2 1.4 hr Rattus norvegicus
Vd 2.6 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D IC50 = 15.85 nM 7.8 Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D r... 11262079
5-hydroxytryptamine receptor 1D IC50 = 89.13 nM 7.05 Binding affinity against calf caudate 5-hydroxytryptamine 1D receptor 11262079
5-hydroxytryptamine receptor 1D IC50 = 100.0 nM 7.0 Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D r... 11262079
5-hydroxytryptamine receptor 1B IC50 = 112.2 nM 6.95 Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytry... 11262079
5-hydroxytryptamine receptor 1B IC50 = 162.18 nM 6.79 Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytry... 11262079
5-hydroxytryptamine receptor 1D IC50 = 169.82 nM 6.77 Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D r... 11262079
5-hydroxytryptamine receptor 1F IC50 = 363.08 nM 6.44 Binding affinity towards human recombinant 5-hydroxytryptamine 1F receptor 11262079
5-hydroxytryptamine receptor 1B IC50 = 562.34 nM 6.25 Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytry... 11262079
5-hydroxytryptamine receptor 1A IC50 = 3548.13 nM 5.45 binding affinity towards human recombinant 5-hydroxytryptamine 1A receptor 11262079

Literature References

PubMed DOI Target Context # Activities
11262079 10.1021/jm000956k 5-hydroxytryptamine receptor 1D 4
11262079 10.1021/jm000956k 5-hydroxytryptamine receptor 1B 3
11262079 10.1021/jm000956k Oryctolagus cuniculus 3
11262079 10.1021/jm000956k Rattus norvegicus 3
11262079 10.1021/jm000956k ADMET 2
11262079 10.1021/jm000956k 5-hydroxytryptamine receptor 1A 1
11262079 10.1021/jm000956k 5-hydroxytryptamine receptor 1F 1
11262079 10.1021/jm000956k 5-hydroxytryptamine receptor 2A 1
11262079 10.1021/jm000956k 5-hydroxytryptamine receptor 2C 1
11262079 10.1021/jm000956k Cavia porcellus 1

Data from ChEMBL 36 via Core Engine