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Compound Detail

CHEMBL71625

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CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71625
Phase Preclinical
Structure Type MOL
InChI Key DSEPKSLFXGYPIU-MRXNPFEDSA-N
5
Targets
10
Activities
1
Assay Types
8
PK Parameters
16
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
3.96
ALogP
2
HBA
1
HBD
36.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N2O
MW 298.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.16

Activity Summary

Ki 10 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 9.7 9.4167 0.2 3
D(2) dopamine receptor
CHEMBL339
 Ki 7.77 7.32 17.0 3
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.51 7.51 31.0 1
D(3) dopamine receptor
CHEMBL3138
 Ki 7.29 7.29 51.0 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.68 6.68 210.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 431.0 pM kg-1 -
AUC 848.0 pM kg-1 -
Cmax 712.0 nM -
Cmax 108.0 nM -
F 46.0 % Rattus norvegicus
T1/2 1.5 hr -
Tmax 0.03333 hr -
Tmax 2.5 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.2 nM 9.7 In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A recept... 7783153
5-hydroxytryptamine receptor 1A Ki = 0.2 nM 9.7 Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, usin... 7783152
5-hydroxytryptamine receptor 1A Ki = 1.4 nM 8.85 Displacement of the radioligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A recept... 7932553
D(2) dopamine receptor Ki = 17.0 nM 7.77 In vitro binding affinity against cloned mammalian Dopamine receptor D2 expresse... 7783153
D(2) dopamine receptor Ki = 17.0 nM 7.77 Binding affinity against Dopamine receptor D2 from CHO-K1 cells, using [3H]U-86,... 7783152
5-hydroxytryptamine receptor 1D Ki = 31.0 nM 7.51 Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-... 7783152
D(3) dopamine receptor Ki = 51.0 nM 7.29 In vitro binding affinity against cloned mammalian Dopamine receptor D3 expresse... 7783153
D(3) dopamine receptor Ki = 51.0 nM 7.29 Binding affinity against Dopamine receptor D3 from CHO-K1 cells, using [3H]spipe... 7783152
5-hydroxytryptamine receptor 1B Ki = 210.0 nM 6.68 Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K... 7783152
D(2) dopamine receptor Ki = 382.0 nM 6.42 Displacement of the radioligand [3H]spiperone from D2 receptor 7932553

Literature References

PubMed DOI Target Context # Activities
7932553 10.1021/jm00046a010 Rattus norvegicus 11
7932553 10.1021/jm00046a010 ADMET 8
7783153 10.1021/jm00012a022 Rattus norvegicus 6
7783152 10.1021/jm00012a021 Rattus norvegicus 6
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
7932553 10.1021/jm00046a010 5-hydroxytryptamine receptor 1A 1
7932553 10.1021/jm00046a010 D(2) dopamine receptor 1
7783152 10.1021/jm00012a021 5-hydroxytryptamine receptor 1A 1
7783152 10.1021/jm00012a021 5-hydroxytryptamine receptor 1D 1
7783152 10.1021/jm00012a021 5-hydroxytryptamine receptor 1B 1
7783152 10.1021/jm00012a021 D(2) dopamine receptor 1
7783152 10.1021/jm00012a021 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine