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Compound Detail

CHEMBL4091058

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O=C1CCc2ccccc2N1CCCN1CCN(Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4091058
Phase Preclinical
Structure Type MOL
InChI Key RYRTVXCXZPFWGO-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
3.17
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.79
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 C23H29N3O
MW 363.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.17

Activity Summary

Ki 8 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.7 7.7 19.9 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 5.83 5.83 1479.1 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 5.58 5.58 2630.3 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.58 5.58 2630.3 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.42 5.42 3801.9 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.32 5.32 4786.3 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.22 5.22 6025.6 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.17 5.17 6760.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 19.95 nM 7.7 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed ... 29589445
Muscarinic acetylcholine receptor M1 Ki = 1479.11 nM 5.83 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cell ... 29589445
D(3) dopamine receptor Ki = 2630.27 nM 5.58 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed ... 29589445
Muscarinic acetylcholine receptor M4 Ki = 2630.27 nM 5.58 Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cell ... 29589445
D(2) dopamine receptor Ki = 3801.89 nM 5.42 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed ... 29589445
Muscarinic acetylcholine receptor M2 Ki = 4786.3 nM 5.32 Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cell ... 29589445
Muscarinic acetylcholine receptor M5 Ki = 6025.6 nM 5.22 Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cell ... 29589445
Muscarinic acetylcholine receptor M3 Ki = 6760.83 nM 5.17 Displacement of [3H]NMS from human muscarinic M3 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