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Compound Detail

CHEMBL4063176

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O=C1CCc2ccccc2N1CCCN1CCN(CCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4063176
Phase Preclinical
Structure Type MOL
InChI Key YFKULYYWSYOHDZ-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
3.22
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.74
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 C24H31N3O
MW 377.53
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.94

Activity Summary

Ki 8 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.54 7.54 28.8 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.75 5.75 1778.3 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 5.64 5.64 2290.9 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.4 5.4 3981.1 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 5.29 5.29 5128.6 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.24 5.24 5754.4 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.18 5.18 6606.9 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 28.84 nM 7.54 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed ... 29589445
Muscarinic acetylcholine receptor M2 Ki = 1778.28 nM 5.75 Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cell ... 29589445
Muscarinic acetylcholine receptor M1 Ki = 2290.87 nM 5.64 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cell ... 29589445
D(3) dopamine receptor Ki = 3981.07 nM 5.4 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed ... 29589445
Muscarinic acetylcholine receptor M4 Ki = 5128.61 nM 5.29 Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cell ... 29589445
D(2) dopamine receptor Ki = 5754.4 nM 5.24 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed ... 29589445
Muscarinic acetylcholine receptor M3 Ki = 6606.93 nM 5.18 Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cell ... 29589445
Muscarinic acetylcholine receptor M5 Ki = 7943.28 nM 5.1 Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cell ... 29589445

Literature References

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

Data from ChEMBL 36 via Core Engine