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Compound Detail

CHEMBL292274

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CN(C)[C@H]1CCc2ccc3[nH]ccc3c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL292274
Phase Preclinical
Structure Type MOL
InChI Key HENBLLXAHPTGHX-NSHDSACASA-N
5
Targets
9
Activities
2
Assay Types
8
PK Parameters
15
Publications
0
Known Names

Molecular Properties

214.3
MW (Da)
2.59
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18N2
MW 214.31
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness 0.04

Activity Summary

Ki 6 meas. best 6.86
IC50 3 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.86 6.79 137.0 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.64 6.64 228.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 6.61 6.61 244.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.42 6.11 377.0 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 5.77 5.77 1690.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 5.02 5.02 9510.0 1
D(1A) dopamine receptor
CHEMBL265
 IC50 4.54 4.54 29200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 607.0 pM ml-1 Rattus norvegicus
AUC 2224.0 pM ml-1 Rattus norvegicus
Cmax 849.0 min -
Cmax 606.0 min -
F 72.0 % -
T1/2 1.0 % Rattus norvegicus
Tmax 2.0 hr -
Tmax 48.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 137.0 nM 6.86 In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A recept... 7783153
5-hydroxytryptamine receptor 1A Ki = 190.0 nM 6.72 In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH... 8340910
5-hydroxytryptamine receptor 1D Ki = 228.0 nM 6.64 In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D recept... 7783153
5-hydroxytryptamine receptor 1A IC50 = 244.0 nM 6.61 In vitro binding activity against 5-hydroxytryptamine 1A receptor from homogeniz... 2571729
D(2) dopamine receptor Ki = 377.0 nM 6.42 Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-861... 7783153
D(2) dopamine receptor Ki = 1580.0 nM 5.8 Displacement of [3H]spiperone from dopamine receptor D2 8340910
5-hydroxytryptamine receptor 1B Ki = 1690.0 nM 5.77 In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D recept... 7783153
D(2) dopamine receptor IC50 = 9510.0 nM 5.02 In vitro binding activity against dopamine receptor D2 from homogenized rat brai... 2571729
D(1A) dopamine receptor IC50 = 29200.0 nM 4.54 In vitro binding activity against dopamine receptor D1 from homogenized rat brai... 2571729

Literature References

PubMed DOI Target Context # Activities
2571729 10.1021/jm00130a008 Rattus norvegicus 7
8340910 10.1021/jm00067a002 Rattus norvegicus 7
7783152 10.1021/jm00012a021 ADMET 5
7783152 10.1021/jm00012a021 Rattus norvegicus 3
2571729 10.1021/jm00130a008 D(2) dopamine receptor 1
2571729 10.1021/jm00130a008 D(1A) dopamine receptor 1
2571729 10.1021/jm00130a008 5-hydroxytryptamine receptor 1A 1
7783153 10.1021/jm00012a022 5-hydroxytryptamine receptor 1A 1
7783153 10.1021/jm00012a022 D(2) dopamine receptor 1
7783153 10.1021/jm00012a022 D(3) dopamine receptor 1
7783153 10.1021/jm00012a022 5-hydroxytryptamine receptor 1D 1
7783153 10.1021/jm00012a022 5-hydroxytryptamine receptor 1B 1
8340910 10.1021/jm00067a002 D(2) dopamine receptor 1
8340910 10.1021/jm00067a002 5-hydroxytryptamine receptor 1A 1
7783152 10.1021/jm00012a021 Unchecked 1

Data from ChEMBL 36 via Core Engine