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Compound Detail

CHEMBL4098720

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CCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4098720
Phase Preclinical
Structure Type MOL
InChI Key KRBNQAMCSOMKIU-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

314.5
MW (Da)
3.87
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H30N2O
MW 314.47
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.98

Activity Summary

Ki 8 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.28 8.28 5.2 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.04 6.04 912.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.81 5.81 1548.8 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 5.78 5.78 1659.6 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.72 5.72 1905.5 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.71 5.71 1949.8 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.63 5.63 2344.2 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 5.6 5.6 2511.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 5.248 nM 8.28 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed ... 29589445
D(2) dopamine receptor Ki = 912.01 nM 6.04 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed ... 29589445
D(3) dopamine receptor Ki = 1548.82 nM 5.81 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed ... 29589445
Muscarinic acetylcholine receptor M4 Ki = 1659.59 nM 5.78 Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cell ... 29589445
Muscarinic acetylcholine receptor M2 Ki = 1905.46 nM 5.72 Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cell ... 29589445
Muscarinic acetylcholine receptor M5 Ki = 1949.84 nM 5.71 Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cell ... 29589445
Muscarinic acetylcholine receptor M3 Ki = 2344.23 nM 5.63 Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cell ... 29589445
Muscarinic acetylcholine receptor M1 Ki = 2511.89 nM 5.6 Displacement of [3H]NMS from human muscarinic M1 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