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Compound Detail

CHEMBL2443002

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COc1ccccc1N1CCN(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)nn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2443002
Phase Preclinical
Structure Type MOL
InChI Key SSVIIFPCYYWMIA-LASHMREHSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
-0.44
ALogP
10
HBA
3
HBD
116.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28FN5O5
MW 437.47
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.71

Activity Summary

Ki 8 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL4351
 Ki 6.31 6.31 490.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.3 6.3 500.0 1
Unchecked
CHEMBL612545
 Ki 4.92 4.67 12000.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 4.77 4.77 17000.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 4.64 4.51 23000.0 2
D(1A) dopamine receptor
CHEMBL5067
 Ki 4.27 4.27 54000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor Ki = 490.0 nM 6.31 Displacement of [3H]-prazosin from alpha1-adrenergic receptor in pig cerebral co... 24100078
D(4) dopamine receptor Ki = 500.0 nM 6.3 Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells 24100078
Unchecked Ki = 12000.0 nM 4.92 Displacement of [3H]WAY100635 from 5-HT1A in pig cerebral cortex 24100078
D(3) dopamine receptor Ki = 17000.0 nM 4.77 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 24100078
D(2) dopamine receptor Ki = 23000.0 nM 4.64 Displacement of [3H]spiperone from human D2long receptor expressed in CHO cells 24100078
Unchecked Ki = 38000.0 nM 4.42 Displacement of [3H]ketanserin from 5-HT2 in pig cerebral cortex 24100078
D(2) dopamine receptor Ki = 42000.0 nM 4.38 Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells 24100078
D(1A) dopamine receptor Ki = 54000.0 nM 4.27 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