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Compound Detail

CHEMBL3354065

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CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3354065
Phase Preclinical
Structure Type MOL
InChI Key PHMGZAICAOYEAF-UHFFFAOYSA-N
16
Targets
36
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

328.5
MW (Da)
4.26
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H32N2O
MW 328.50
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.88

Activity Summary

Ki 19 meas. best 9.01
IC50 9 meas. best 8.22
EC50 8 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 9.01 9.01 1.0 2
D(4) dopamine receptor
CHEMBL219
 IC50 8.22 7.575 6.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.14 8.14 7.2 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 7.46 6.8529 34.7 7
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 6.76 6.28 173.8 2
Muscarinic acetylcholine receptor M4
CHEMBL1821
 IC50 6.75 5.46 177.8 4
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.69 6.69 204.2 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.68 6.68 208.9 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 EC50 6.56 6.56 275.4 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.5 6.5 316.2 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.36 6.36 436.5 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.21 6.21 616.6 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.17 6.17 676.1 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.11 6.11 776.2 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.0 6.0 1000.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.92 5.92 1202.3 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 5.47 5.47 3388.4 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.27 5.27 5370.3 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.05 5.05 8912.5 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 4.36 4.36 43651.6 1
Beta-1 adrenergic receptor
CHEMBL213
 Ki 4.32 4.32 47863.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 0.9772 nM 9.01 Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK2... 36098685
D(4) dopamine receptor Ki = 0.9772 nM 9.01 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed ... 29589445
D(4) dopamine receptor IC50 = 6.026 nM 8.22 Antagonist activity at human SP/Myc epitope-tagged dopamine D4 receptor expresse... 29589445
Sigma non-opioid intracellular receptor 1 Ki = 7.244 nM 8.14 Displacement of [3H](+)-pentazocine from sigma1 receptor in Hartley guinea pig b... 29589445
Muscarinic acetylcholine receptor M1 EC50 = 34.67 nM 7.46 Positive modulatory activity at human M1 receptor expressed in HEK293T cells ass... 25275964
Muscarinic acetylcholine receptor M1 EC50 = 60.26 nM 7.22 Agonist activity at human M1 receptor expressed in HEK293T cells by BRET based G... 25275964
Muscarinic acetylcholine receptor M1 EC50 = 102.33 nM 6.99 Agonist activity at human M1 receptor expressed in HEK293T cells by BRET based G... 25275964
D(4) dopamine receptor IC50 = 117.49 nM 6.93 Antagonist activity at human SP/Myc epitope-tagged dopamine D4 receptor expresse... 29589445
Muscarinic acetylcholine receptor M1 EC50 = 120.23 nM 6.92 Positive modulatory activity at human M1 receptor expressed in HEK293T cells ass... 25275964
Muscarinic acetylcholine receptor M1 IC50 = 173.78 nM 6.76 Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as ... 25275964
Muscarinic acetylcholine receptor M4 IC50 = 177.83 nM 6.75 Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as ... 25275964
Muscarinic acetylcholine receptor M1 EC50 = 190.55 nM 6.72 Positive modulatory activity at human M1 receptor expressed in HEK293T cells ass... 25275964
Muscarinic acetylcholine receptor M2 Ki = 204.17 nM 6.69 Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M4 Ki = 208.93 nM 6.68 Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M1 EC50 = 263.03 nM 6.58 Positive modulatory activity at human M1 receptor expressed in HEK293T cells ass... 25275964
Muscarinic acetylcholine receptor M4 EC50 = 275.42 nM 6.56 Agonist activity at human M4 receptor expressed in HEK293T cells by BRET based G... 25275964
Muscarinic acetylcholine receptor M1 Ki = 316.23 nM 6.5 Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by micropl... 25275964
Alpha-1A adrenergic receptor Ki = 436.52 nM 6.36 Displacement of [3H]prazosin from human recombinant alpha-1A adrenergic receptor... 29589445
D(3) dopamine receptor Ki = 616.6 nM 6.21 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed ... 29589445
D(3) dopamine receptor Ki = 616.6 nM 6.21 Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK29... 36098685

Literature References

PubMed DOI Target Context # Activities
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M1 19
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M4 17
29589445 10.1021/acs.jmedchem.8b00265 D(4) dopamine receptor 8
36098685 10.1021/acs.jmedchem.2c00840 Unchecked 2
29589445 10.1021/acs.jmedchem.8b00265 Alpha-1A adrenergic receptor 1
36098685 10.1021/acs.jmedchem.2c00840 D(3) dopamine receptor 1
36098685 10.1021/acs.jmedchem.2c00840 D(2) dopamine receptor 1
29589445 10.1021/acs.jmedchem.8b00265 Sodium-dependent serotonin transporter 1
29589445 10.1021/acs.jmedchem.8b00265 Sodium-dependent dopamine transporter 1
29589445 10.1021/acs.jmedchem.8b00265 Sigma non-opioid intracellular receptor 1 1
29589445 10.1021/acs.jmedchem.8b00265 Beta-2 adrenergic receptor 1
29589445 10.1021/acs.jmedchem.8b00265 Beta-1 adrenergic receptor 1
29589445 10.1021/acs.jmedchem.8b00265 Alpha-1D adrenergic receptor 1
29589445 10.1021/acs.jmedchem.8b00265 Alpha-1B adrenergic receptor 1
29589445 10.1021/acs.jmedchem.8b00265 Dopamine receptors; D3 & D4 1
29589445 10.1021/acs.jmedchem.8b00265 Unchecked 1
29589445 10.1021/acs.jmedchem.8b00265 D(3) dopamine receptor 1
29589445 10.1021/acs.jmedchem.8b00265 D(2) dopamine receptor 1
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M5 1
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M3 1

Data from ChEMBL 36 via Core Engine