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Compound Detail

CHEMBL4074104

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CC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4074104
Phase Preclinical
Structure Type MOL
InChI Key PRYVZXFJJBFQRT-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

286.4
MW (Da)
3.09
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H26N2O
MW 286.42
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.19

Activity Summary

Ki 8 meas. best 6.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 6.59 6.59 257.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.43 5.43 3715.3 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.35 5.35 4466.8 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 5.03 5.03 9332.5 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 4.94 4.94 11481.5 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 4.92 4.92 12022.6 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 4.85 4.85 14125.4 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 4.62 4.62 23988.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 257.04 nM 6.59 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed ... 29589445
D(3) dopamine receptor Ki = 3715.35 nM 5.43 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed ... 29589445
D(2) dopamine receptor Ki = 4466.84 nM 5.35 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed ... 29589445
Muscarinic acetylcholine receptor M4 Ki = 9332.54 nM 5.03 Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cell ... 29589445
Muscarinic acetylcholine receptor M2 Ki = 11481.54 nM 4.94 Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cell ... 29589445
Muscarinic acetylcholine receptor M1 Ki = 12022.64 nM 4.92 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cell ... 29589445
Muscarinic acetylcholine receptor M3 Ki = 14125.38 nM 4.85 Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cell ... 29589445
Muscarinic acetylcholine receptor M5 Ki = 23988.33 nM 4.62 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