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Compound Detail

CHEMBL2443000

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COc1ccccc1N1CCN(Cc2cn(CCOCCOCCF)nn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2443000
Phase Preclinical
Structure Type MOL
InChI Key BGXXETBYBGTKEP-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
1.61
ALogP
8
HBA
0
HBD
64.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H30FN5O3
MW 407.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.89

Activity Summary

Ki 8 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 6.82 6.82 150.0 1
Beta-1 adrenergic receptor
CHEMBL4351
 Ki 6.31 6.31 490.0 1
Unchecked
CHEMBL612545
 Ki 6.06 5.35 870.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.47 5.29 3400.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.29 5.29 5100.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 150.0 nM 6.82 Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells 24100078
Beta-1 adrenergic receptor Ki = 490.0 nM 6.31 Displacement of [3H]-prazosin from alpha1-adrenergic receptor in pig cerebral co... 24100078
Unchecked Ki = 870.0 nM 6.06 Displacement of [3H]WAY100635 from 5-HT1A in pig cerebral cortex 24100078
D(2) dopamine receptor Ki = 3400.0 nM 5.47 Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells 24100078
D(3) dopamine receptor Ki = 5100.0 nM 5.29 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 24100078
D(2) dopamine receptor Ki = 7700.0 nM 5.11 Displacement of [3H]spiperone from human D2long receptor expressed in CHO cells 24100078
Unchecked Ki = 23000.0 nM 4.64 Displacement of [3H]ketanserin from 5-HT2 in pig cerebral cortex 24100078
D(1A) dopamine receptor Ki = 30000.0 nM 4.52 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