Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4064222

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCN1CCN(CCCN2C(=O)CCc3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064222
Phase Preclinical
Structure Type MOL
InChI Key UTUFKUUIPTWXPH-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

329.5
MW (Da)
2.77
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.77
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 C20H31N3O
MW 329.49
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.02

Activity Summary

Ki 8 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 6.5 6.5 316.2 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 5.57 5.57 2691.5 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 5.5 5.5 3162.3 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.41 5.41 3890.4 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.38 5.38 4168.7 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.29 5.29 5128.6 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.15 5.15 7079.5 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.04 5.04 9120.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 316.23 nM 6.5 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed ... 29589445
Muscarinic acetylcholine receptor M1 Ki = 2691.53 nM 5.57 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cell ... 29589445
Muscarinic acetylcholine receptor M4 Ki = 3162.28 nM 5.5 Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cell ... 29589445
D(3) dopamine receptor Ki = 3890.45 nM 5.41 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed ... 29589445
Muscarinic acetylcholine receptor M2 Ki = 4168.69 nM 5.38 Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cell ... 29589445
D(2) dopamine receptor Ki = 5128.61 nM 5.29 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed ... 29589445
Muscarinic acetylcholine receptor M3 Ki = 7079.46 nM 5.15 Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cell ... 29589445
Muscarinic acetylcholine receptor M5 Ki = 9120.11 nM 5.04 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