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Compound Detail

CHEMBL4093527

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O=C1CCc2ccccc2N1CCCN1CCC(CCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4093527
Phase Preclinical
Structure Type MOL
InChI Key OJINAULTAMERKJ-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
4.70
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.70
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 C25H32N2O
MW 376.54
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.81

Activity Summary

Ki 8 meas. best 8.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.67 8.67 2.1 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.7 6.7 199.5 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.69 6.69 204.2 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.58 6.58 263.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.54 6.54 288.4 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.39 6.39 407.4 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 6.3 6.3 501.2 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.12 6.12 758.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 2.138 nM 8.67 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed ... 29589445
Muscarinic acetylcholine receptor M4 Ki = 199.53 nM 6.7 Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cell ... 29589445
Muscarinic acetylcholine receptor M2 Ki = 204.17 nM 6.69 Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cell ... 29589445
Muscarinic acetylcholine receptor M1 Ki = 263.03 nM 6.58 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cell ... 29589445
D(2) dopamine receptor Ki = 288.4 nM 6.54 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed ... 29589445
D(3) dopamine receptor Ki = 407.38 nM 6.39 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed ... 29589445
Muscarinic acetylcholine receptor M3 Ki = 501.19 nM 6.3 Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cell ... 29589445
Muscarinic acetylcholine receptor M5 Ki = 758.58 nM 6.12 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