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

CHEMBL2443006

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
COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCOCCOCCF)cc3)nn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2443006
Phase Preclinical
Structure Type MOL
InChI Key NJTHDWRTKWUXOY-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

499.6
MW (Da)
2.98
ALogP
9
HBA
0
HBD
74.1
PSA (Ų)
0.31
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34FN5O4
MW 499.59
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.77

Activity Summary

Ki 8 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.0 7.0 100.0 1
Beta-1 adrenergic receptor
CHEMBL4351
 Ki 6.92 6.92 120.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.7 6.7 200.0 1
Unchecked
CHEMBL612545
 Ki 6.25 5.67 560.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.57 5.555 2700.0 2
D(1A) dopamine receptor
CHEMBL5067
 Ki 4.37 4.37 43000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 100.0 nM 7.0 Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells 24100078
Beta-1 adrenergic receptor Ki = 120.0 nM 6.92 Displacement of [3H]-prazosin from alpha1-adrenergic receptor in pig cerebral co... 24100078
D(3) dopamine receptor Ki = 200.0 nM 6.7 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 24100078
Unchecked Ki = 560.0 nM 6.25 Displacement of [3H]WAY100635 from 5-HT1A in pig cerebral cortex 24100078
D(2) dopamine receptor Ki = 2700.0 nM 5.57 Displacement of [3H]spiperone from human D2long receptor expressed in CHO cells 24100078
D(2) dopamine receptor Ki = 2900.0 nM 5.54 Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells 24100078
Unchecked Ki = 8200.0 nM 5.09 Displacement of [3H]ketanserin from 5-HT2 in pig cerebral cortex 24100078
D(1A) dopamine receptor Ki = 43000.0 nM 4.37 Displacement of [3H]SCH23390 from D1 receptor in pig striatal membrane 24100078

Literature References

PubMed DOI Target Context # Activities
24100078 10.1016/j.bmcl.2013.09.026 Unchecked 2
24100078 10.1016/j.bmcl.2013.09.026 D(2) dopamine receptor 2
24100078 10.1016/j.bmcl.2013.09.026 Beta-1 adrenergic receptor 1
24100078 10.1016/j.bmcl.2013.09.026 D(4) dopamine receptor 1
24100078 10.1016/j.bmcl.2013.09.026 D(3) dopamine receptor 1
24100078 10.1016/j.bmcl.2013.09.026 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine