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

CHEMBL1256170

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=C(CCCN1CCC(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1256170
Phase Preclinical
Structure Type MOL
InChI Key AADWBQLQKGQDIM-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

567.8
MW (Da)
8.30
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H45NO
MW 567.82
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness 0.14

Activity Summary

Ki 8 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.38 8.38 4.2 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.77 7.645 17.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.72 7.72 19.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 6.51 6.51 310.0 1
Unchecked
CHEMBL612545
 Ki 6.0 5.83 1000.0 2
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 4.2 nM 8.38 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 20839776
D(2) dopamine receptor Ki = 17.0 nM 7.77 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 20839776
D(4) dopamine receptor Ki = 19.0 nM 7.72 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 20839776
D(2) dopamine receptor Ki = 30.0 nM 7.52 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 20839776
5-hydroxytryptamine receptor 2A Ki = 310.0 nM 6.51 Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes 20839776
Unchecked Ki = 1000.0 nM 6.0 Displacement of [3H]Prazosin from adrenergic alpha1 receptor in pig cerebral cor... 20839776
D(1A) dopamine receptor Ki = 2000.0 nM 5.7 Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes 20839776
Unchecked Ki = 2200.0 nM 5.66 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 20839776

Literature References

PubMed DOI Target Context # Activities
20839776 10.1021/jm100899z D(2) dopamine receptor 2
20839776 10.1021/jm100899z Unchecked 2
20839776 10.1021/jm100899z D(1A) dopamine receptor 1
20839776 10.1021/jm100899z D(3) dopamine receptor 1
20839776 10.1021/jm100899z D(4) dopamine receptor 1
20839776 10.1021/jm100899z 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine