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Compound Detail

CHEMBL1242950

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CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1242950
Phase Preclinical
Structure Type MOL
InChI Key ANTKBACNWQHQJE-UHFFFAOYSA-N
14
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

301.5
MW (Da)
4.86
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H31NO
MW 301.47
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.78

Activity Summary

Ki 13 meas. best 7.96
EC50 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.96 7.96 11.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.75 7.75 18.0 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.4 7.4 40.0 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.19 7.19 65.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.11 7.11 77.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 6.82 6.56 150.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.55 6.55 280.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.28 6.28 530.0 1
Histamine H1 receptor
CHEMBL231
 Ki 6.21 6.21 610.0 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.08 6.08 840.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.01 6.01 980.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 5.85 5.85 1400.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.55 5.55 2800.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 11.0 nM 7.96 Binding affinity to human D4.4 receptor by radioligand displacement assay 20684563
Alpha-1A adrenergic receptor Ki = 18.0 nM 7.75 Binding affinity to human adrenergic alpha1A receptor by radioligand displacemen... 20684563
Alpha-1D adrenergic receptor Ki = 40.0 nM 7.4 Binding affinity to human adrenergic Alpha-1D receptor by radioligand displaceme... 20684563
Alpha-1B adrenergic receptor Ki = 65.0 nM 7.19 Binding affinity to human adrenergic Alpha-1B receptor by radioligand displaceme... 20684563
D(2) dopamine receptor Ki = 77.0 nM 7.11 Binding affinity to human dopamine D2S receptor by radioligand displacement assa... 20684563
Muscarinic acetylcholine receptor M1 EC50 = 150.0 nM 6.82 Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells asses... 20684563
5-hydroxytryptamine receptor 1A Ki = 280.0 nM 6.55 Binding affinity to human 5-HT1A receptor by radioligand displacement assay 20684563
Muscarinic acetylcholine receptor M1 EC50 = 500.0 nM 6.3 Agonist activity at human muscarinic M1 receptor Y381A mutant expressed in CHO-K... 20684563
Alpha-2A adrenergic receptor Ki = 530.0 nM 6.28 Binding affinity to human adrenergic alpha2A receptor by radioligand displacemen... 20684563
Histamine H1 receptor Ki = 610.0 nM 6.21 Binding affinity to human histamine H1 receptor by radioligand displacement assa... 20684563
Alpha-2B adrenergic receptor Ki = 840.0 nM 6.08 Binding affinity to adrenergic alpha2B receptor by radioligand displacement assa... 20684563
Muscarinic acetylcholine receptor M2 Ki = 980.0 nM 6.01 Displacement of [3H]-AFDX-384 from human muscarinic M2 receptor expressed in CHO... 20684563
Muscarinic acetylcholine receptor M4 Ki = 1400.0 nM 5.85 Displacement of [3H]-4-DAMP from human muscarinic M4 receptor expressed in BHK-2... 20684563
Muscarinic acetylcholine receptor M3 Ki = 2800.0 nM 5.55 Displacement of [3H]-4-DAMP from human muscarinic M3 receptor expressed in BHK-2... 20684563
Muscarinic acetylcholine receptor M5 Ki = 4500.0 nM 5.35 Displacement of [3H]-4-DAMP from human muscarinic M5 receptor expressed in BHK-2... 20684563

Literature References

PubMed DOI Target Context # Activities
20684563 10.1021/jm100697g Unchecked 16
20684563 10.1021/jm100697g Muscarinic acetylcholine receptor M1 5
20684563 10.1021/jm100697g Muscarinic acetylcholine receptor M3 3
20684563 10.1021/jm100697g Muscarinic acetylcholine receptor M4 3
20684563 10.1021/jm100697g Muscarinic acetylcholine receptor M5 3
20684563 10.1021/jm100697g Muscarinic acetylcholine receptor M2 3
20684563 10.1021/jm100697g Adenosine receptor A1 2
20684563 10.1021/jm100697g D(2) dopamine receptor 2
20684563 10.1021/jm100697g D(1A) dopamine receptor 1
20684563 10.1021/jm100697g Acetylcholinesterase 1
20684563 10.1021/jm100697g Histamine H3 receptor 1
20684563 10.1021/jm100697g Phosphodiesterase 4 1
20684563 10.1021/jm100697g Mu-type opioid receptor 1
20684563 10.1021/jm100697g Melanocortin receptor 4 1
20684563 10.1021/jm100697g Beta-1 adrenergic receptor 1
20684563 10.1021/jm100697g 5-hydroxytryptamine receptor 1A 1
20684563 10.1021/jm100697g 5-hydroxytryptamine receptor 2B 1
20684563 10.1021/jm100697g 5-hydroxytryptamine receptor 2A 1
20684563 10.1021/jm100697g Mitogen-activated protein kinase 14 1
24249037 10.1007/s11095-013-1232-z No relevant target 1

Data from ChEMBL 36 via Core Engine