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Compound Detail

CHEMBL3354073

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O=C1CCc2ccccc2N1CCCN1CCC(CCCCCO)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3354073
Phase Preclinical
Structure Type MOL
InChI Key QKTOQRPNKITPLN-UHFFFAOYSA-N
8
Targets
19
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

358.5
MW (Da)
3.62
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H34N2O2
MW 358.53
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.56

Activity Summary

IC50 8 meas. best 7.54
Ki 8 meas. best 8.36
EC50 3 meas. best 6.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.36 8.36 4.4 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 7.54 5.7067 28.8 3
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 6.95 6.82 112.2 2
D(4) dopamine receptor
CHEMBL219
 IC50 6.9 6.86 125.9 2
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.35 6.35 446.7 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.33 6.33 467.7 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.22 6.22 602.6 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.17 6.17 676.1 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.93 5.93 1174.9 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 IC50 5.79 5.3933 1621.8 3
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.72 5.72 1905.5 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 EC50 5.7 5.7 1995.3 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.34 5.34 4570.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 4.365 nM 8.36 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed ... 29589445
Muscarinic acetylcholine receptor M1 IC50 = 28.84 nM 7.54 Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as ... 25275964
Muscarinic acetylcholine receptor M1 EC50 = 112.2 nM 6.95 Agonist activity at human M1 receptor expressed in HEK293T cells by BRET based G... 25275964
D(4) dopamine receptor IC50 = 125.89 nM 6.9 Antagonist activity at human SP/Myc epitope-tagged dopamine D4 receptor expresse... 29589445
D(4) dopamine receptor IC50 = 151.36 nM 6.82 Antagonist activity at human SP/Myc epitope-tagged dopamine D4 receptor expresse... 29589445
Muscarinic acetylcholine receptor M1 EC50 = 204.17 nM 6.69 Agonist activity at human M1 receptor expressed in HEK293T cells by BRET based G... 25275964
Muscarinic acetylcholine receptor M4 Ki = 446.68 nM 6.35 Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M1 Ki = 467.74 nM 6.33 Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M2 Ki = 602.56 nM 6.22 Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by micropl... 25275964
D(3) dopamine receptor Ki = 676.08 nM 6.17 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed ... 29589445
D(2) dopamine receptor Ki = 1174.9 nM 5.93 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed ... 29589445
Muscarinic acetylcholine receptor M4 IC50 = 1621.81 nM 5.79 Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as ... 25275964
Muscarinic acetylcholine receptor M3 Ki = 1905.46 nM 5.72 Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M4 EC50 = 1995.26 nM 5.7 Agonist activity at human M4 receptor expressed in HEK293T cells by BRET based G... 25275964
Muscarinic acetylcholine receptor M4 IC50 = 3311.31 nM 5.48 Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as ... 25275964
Muscarinic acetylcholine receptor M5 Ki = 4570.88 nM 5.34 Displacement of [3H]NMS from human M5 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M1 IC50 = 10000.0 nM 5.0 Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as ... 25275964
Muscarinic acetylcholine receptor M4 IC50 = 12302.69 nM 4.91 Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as ... 25275964
Muscarinic acetylcholine receptor M1 IC50 = 26302.68 nM 4.58 Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as ... 25275964

Literature References

PubMed DOI Target Context # Activities
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M1 13
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M4 13
29589445 10.1021/acs.jmedchem.8b00265 D(4) dopamine receptor 8
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M2 1
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M3 1
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M5 1
29589445 10.1021/acs.jmedchem.8b00265 D(2) dopamine receptor 1
29589445 10.1021/acs.jmedchem.8b00265 D(3) dopamine receptor 1
29589445 10.1021/acs.jmedchem.8b00265 Unchecked 1
29589445 10.1021/acs.jmedchem.8b00265 Dopamine receptors; D3 & D4 1

Data from ChEMBL 36 via Core Engine