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Compound Detail

CHEMBL3354072

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

Basic Information

ChEMBL ID CHEMBL3354072
Phase Preclinical
Structure Type MOL
InChI Key FKIOAWWWCGUPIH-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

330.5
MW (Da)
2.84
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.84
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 C20H30N2O2
MW 330.47
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.66

Activity Summary

Ki 8 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.13 7.13 74.1 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.23 6.23 588.8 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.23 6.23 588.8 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.18 6.18 660.7 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 5.6 5.6 2511.9 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.49 5.49 3235.9 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 4.93 4.93 11749.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 4.84 4.84 14454.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 74.13 nM 7.13 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed ... 29589445
Muscarinic acetylcholine receptor M4 Ki = 588.84 nM 6.23 Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by micropl... 25275964
D(3) dopamine receptor Ki = 588.84 nM 6.23 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed ... 29589445
D(2) dopamine receptor Ki = 660.69 nM 6.18 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed ... 29589445
Muscarinic acetylcholine receptor M1 Ki = 2511.89 nM 5.6 Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M2 Ki = 3235.94 nM 5.49 Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M3 Ki = 11748.98 nM 4.93 Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M5 Ki = 14454.4 nM 4.84 Displacement of [3H]NMS from human M5 receptor expressed in CHO cells by micropl... 25275964

Literature References

PubMed DOI Target Context # Activities
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M1 1
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 M4 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 D(4) 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