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Compound Detail

CHEMBL21283

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CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(C#N)c3)C3CCN(CCC4CCCC4)CC3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL21283
Phase Preclinical
Structure Type MOL
InChI Key DSEJCLDJIFTPPH-FMIVXFBMSA-N
10
Targets
15
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

510.7
MW (Da)
5.56
ALogP
4
HBA
0
HBD
67.7
PSA (Ų)
0.46
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H38N4O2
MW 510.68
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -1.15

Activity Summary

Ki 9 meas. best 6.69
IC50 6 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide Y receptor type 2
CHEMBL4018
 IC50 7.2 7.0667 63.1 6
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.69 6.69 205.5 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.58 6.58 265.4 1
Translocator protein
CHEMBL5742
 Ki 6.01 6.01 974.9 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 5.82 5.82 1531.1 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.79 5.79 1612.1 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.49 5.49 3223.3 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.36 5.36 4327.1 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.33 5.33 4719.0 1
Beta-3 adrenergic receptor
CHEMBL246
 Ki 5.02 5.02 9532.4 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 2645.49 nM Rattus norvegicus
F 33.0 % Rattus norvegicus
T1/2 2.03 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide Y receptor type 2 IC50 = 63.1 nM 7.2 Antagonist activity at human neuropeptide Y2 receptor by [35]GTPgammaS assay 19581086
Neuropeptide Y receptor type 2 IC50 = 63.1 nM 7.2 Antagonist activity at NPYY2 receptor (unknown origin) assessed as inhibition of... 24365162
Neuropeptide Y receptor type 2 IC50 = 100.0 nM 7.0 Binding affinity towards human NPY Y2 receptor was determined using [35S]GTP-gam... 14980673
Neuropeptide Y receptor type 2 IC50 = 100.0 nM 7.0 Binding affinity to neuropeptide Y2 receptor 19581086
Neuropeptide Y receptor type 2 IC50 = 100.0 nM 7.0 Displacement of [125I]PYY from human NPY Y2 receptor expressed endogenously in K... 21802951
Neuropeptide Y receptor type 2 IC50 = 100.0 nM 7.0 Displacement of [125I]-NPY from NPYY2 receptor (unknown origin) 24365162
Sigma intracellular receptor 2 Ki = 205.54 nM 6.69 PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat... -
Sigma non-opioid intracellular receptor 1 Ki = 265.43 nM 6.58 PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra... -
Translocator protein Ki = 974.88 nM 6.01 PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentratio... -
5-hydroxytryptamine receptor 1D Ki = 1531.09 nM 5.82 PDSP Secondary Binding target: HTR1D - Compounds are tested at 10 uM concentrati... -
D(3) dopamine receptor Ki = 1612.13 nM 5.79 PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentratio... -
Sodium-dependent noradrenaline transporter Ki = 3223.29 nM 5.49 PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentrat... -
5-hydroxytryptamine receptor 2B Ki = 4327.13 nM 5.36 PDSP Secondary Binding target: HTR2B - Compounds are tested at 10 uM concentrati... -
Sodium-dependent dopamine transporter Ki = 4719.0 nM 5.33 PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentrat... -
Beta-3 adrenergic receptor Ki = 9532.35 nM 5.02 PDSP Secondary Binding target: ADRB3 - Compounds are tested at 10 uM concentrati... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 345
- 10.6019/CHEMBL4689842 U2OS 345
- 10.6019/CHEMBL4689842 Fibroblast 345
24365162 10.1016/j.bmcl.2013.11.061 Rattus norvegicus 4
24365162 10.1016/j.bmcl.2013.11.061 Unchecked 3
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2
- 10.6019/CHEMBL5209801 Apelin receptor 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2
24365162 10.1016/j.bmcl.2013.11.061 Neuropeptide Y receptor type 2 2
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 2
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2
19581086 10.1016/j.bmcl.2009.06.035 Neuropeptide Y receptor type 2 2

Data from ChEMBL 36 via Core Engine