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Compound Detail

CHEMBL2443008

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COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCCOC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4F)cc3)nn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2443008
Phase Preclinical
Structure Type MOL
InChI Key UYUTUOIZGIGQQA-VIVFLBMVSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

587.6
MW (Da)
1.16
ALogP
12
HBA
3
HBD
134.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H38FN5O7
MW 587.65
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.76

Activity Summary

Ki 8 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.5 7.5 32.0 1
Beta-1 adrenergic receptor
CHEMBL4351
 Ki 6.68 6.68 210.0 1
Unchecked
CHEMBL612545
 Ki 6.19 5.65 650.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.82 5.605 1500.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.24 5.24 5700.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 32.0 nM 7.5 Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells 24100078
Beta-1 adrenergic receptor Ki = 210.0 nM 6.68 Displacement of [3H]-prazosin from alpha1-adrenergic receptor in pig cerebral co... 24100078
Unchecked Ki = 650.0 nM 6.19 Displacement of [3H]WAY100635 from 5-HT1A in pig cerebral cortex 24100078
D(2) dopamine receptor Ki = 1500.0 nM 5.82 Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells 24100078
D(2) dopamine receptor Ki = 4100.0 nM 5.39 Displacement of [3H]spiperone from human D2long receptor expressed in CHO cells 24100078
D(3) dopamine receptor Ki = 5700.0 nM 5.24 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 24100078
Unchecked Ki = 7800.0 nM 5.11 Displacement of [3H]ketanserin from 5-HT2 in pig cerebral cortex 24100078
D(1A) dopamine receptor Ki = 16000.0 nM 4.8 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