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Compound Detail

CHEMBL70589

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CCCN(CCC)C1CCc2ccc3[nH]cc(C#N)c3c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70589
Phase Preclinical
Structure Type MOL
InChI Key ODCNQSRYNGLVNW-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
16
PK Parameters
12
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
4.02
ALogP
2
HBA
1
HBD
42.8
PSA (Ų)
0.91
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25N3
MW 295.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.59

Activity Summary

Ki 7 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 9.4 9.07 0.4 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 8.12 8.12 7.5 1
D(2) dopamine receptor
CHEMBL339
 Ki 7.62 6.99 24.0 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 7.42 7.42 38.0 1
D(3) dopamine receptor
CHEMBL3138
 Ki 7.37 7.37 43.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1115.0 pM kg-1 -
AUC 4849.0 pM kg-1 -
AUC 1115.0 pM ml-1 Rattus norvegicus
AUC 4849.0 pM ml-1 Rattus norvegicus
Cmax 1733.0 nM -
Cmax 1504.0 nM -
Cmax 1733.0 min -
Cmax 1504.0 min -
F 54.0 % Rattus norvegicus
F 54.0 % Rattus norvegicus
T1/2 1.5 hr -
T1/2 1.5 % Rattus norvegicus
Tmax 0.03333 hr -
Tmax 2.25 hr -
Tmax 2.0 hr -
Tmax 135.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.4 nM 9.4 Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, usin... 7783152
5-hydroxytryptamine receptor 1A Ki = 1.8 nM 8.74 Displacement of the radioligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A recept... 7932553
5-hydroxytryptamine receptor 1D Ki = 7.5 nM 8.12 Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-... 7783152
D(2) dopamine receptor Ki = 24.0 nM 7.62 Binding affinity against Dopamine receptor D2 expressed in CHO-K1 cells, using [... 7783152
5-hydroxytryptamine receptor 1B Ki = 38.0 nM 7.42 Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K... 7783152
D(3) dopamine receptor Ki = 43.0 nM 7.37 Binding affinity against Dopamine receptor D3 expressed in CHO-K1 cells, using [... 7783152
D(2) dopamine receptor Ki = 439.0 nM 6.36 Displacement of the radioligand [3H]spiperone from D2 receptor 7932553

Literature References

PubMed DOI Target Context # Activities
7932553 10.1021/jm00046a010 Rattus norvegicus 14
7783152 10.1021/jm00012a021 Rattus norvegicus 9
7932553 10.1021/jm00046a010 ADMET 8
7783152 10.1021/jm00012a021 ADMET 5
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
7783152 10.1021/jm00012a021 Unchecked 1

Data from ChEMBL 36 via Core Engine