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

CHEMBL4091231

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
O=C1CCc2ccccc2N1CCCN1CCC(c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4091231
Phase Preclinical
Structure Type MOL
InChI Key CDAYEBKMDIJVNY-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

348.5
MW (Da)
4.24
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N2O
MW 348.49
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.98

Activity Summary

Ki 8 meas. best 8.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.71 8.71 1.9 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.34 6.34 457.1 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.15 6.15 708.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 5.89 5.89 1288.2 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.69 5.69 2041.7 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.62 5.62 2398.8 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 5.54 5.54 2884.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.33 5.33 4677.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 1.95 nM 8.71 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed ... 29589445
D(2) dopamine receptor Ki = 457.09 nM 6.34 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed ... 29589445
D(3) dopamine receptor Ki = 707.95 nM 6.15 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed ... 29589445
Muscarinic acetylcholine receptor M4 Ki = 1288.25 nM 5.89 Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cell ... 29589445
Muscarinic acetylcholine receptor M5 Ki = 2041.74 nM 5.69 Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cell ... 29589445
Muscarinic acetylcholine receptor M2 Ki = 2398.83 nM 5.62 Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cell ... 29589445
Muscarinic acetylcholine receptor M1 Ki = 2884.03 nM 5.54 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cell ... 29589445
Muscarinic acetylcholine receptor M3 Ki = 4677.35 nM 5.33 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