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Compound Detail

CHEMBL13816

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CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13816
Phase Preclinical
Structure Type MOL
InChI Key REJFPXMKRRYBSC-UCNVEGJOSA-N
10
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
4.05
ALogP
3
HBA
2
HBD
57.4
PSA (Ų)
0.71
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 C24H27N3O2
MW 389.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.50

Activity Summary

IC50 6 meas. best 7.22
Ki 5 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.19 8.19 6.4 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 7.22 7.22 60.0 1
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 7.22 7.22 60.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 6.82 6.82 150.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 6.6 6.6 250.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 IC50 6.41 6.41 390.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.4 6.4 400.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 6.2 6.1 630.0 2
D(1A) dopamine receptor
CHEMBL265
 IC50 5.85 5.85 1420.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 5.48 5.48 3330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 6.4 nM 8.19 Displacement of [3H]5-HT from human 5-hydroxytryptamine 7 receptor 12825922
5-hydroxytryptamine receptor 1A IC50 = 60.0 nM 7.22 Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippoc... 9871719
5-hydroxytryptamine receptor 7 Ki = 60.0 nM 7.22 Binding affinity towards rat 5-hydroxytryptamine 7 receptor 12825922
D(2) dopamine receptor IC50 = 150.0 nM 6.82 Displacement of [3H]spiroperidol from D2 receptor in rat striatum 9871719
Serotonin 2 (5-HT2) receptor IC50 = 250.0 nM 6.6 Displacement of [3H]ketanserin from 5-hydroxytryptamine 2 receptor in rat pre fr... 9871719
Adrenergic receptor alpha-2 IC50 = 390.0 nM 6.41 Displacement of [3H]yohimbine from Alpha-2 adrenergic receptor in rat frontal co... 9871719
5-hydroxytryptamine receptor 6 Ki = 400.0 nM 6.4 Binding affinity towards human 5-hydroxytryptamine 6 receptor was evaluated usin... 12825922
5-hydroxytryptamine receptor 5A Ki = 630.0 nM 6.2 Binding affinity towards human 5-hydroxytryptamine 5A receptor was evaluated usi... 12825922
5-hydroxytryptamine receptor 5A Ki = 1000.0 nM 6.0 Binding affinity for rodent 5-hydroxytryptamine 5A receptor 12825922
D(1A) dopamine receptor IC50 = 1420.0 nM 5.85 Displacement of [3H]SCH-23390 from D1 receptor in rat striatum 9871719
Adrenergic receptor alpha-1 IC50 = 3330.0 nM 5.48 Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in rat frontal cor... 9871719

Literature References

PubMed DOI Target Context # Activities
12825922 10.1021/jm030030n 5-hydroxytryptamine receptor 5A 2
12825922 10.1021/jm030030n 5-hydroxytryptamine receptor 7 2
12825922 10.1021/jm030030n 5-hydroxytryptamine receptor 6 1
9871719 10.1016/s0960-894x(98)00166-8 Adrenergic receptor alpha-1 1
9871719 10.1016/s0960-894x(98)00166-8 Adrenergic receptor alpha-2 1
9871719 10.1016/s0960-894x(98)00166-8 D(1A) dopamine receptor 1
9871719 10.1016/s0960-894x(98)00166-8 D(2) dopamine receptor 1
9871719 10.1016/s0960-894x(98)00166-8 5-hydroxytryptamine receptor 1A 1
9871719 10.1016/s0960-894x(98)00166-8 Serotonin 2 (5-HT2) receptor 1

Data from ChEMBL 36 via Core Engine