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Compound Detail

CHEMBL2443003

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

Basic Information

ChEMBL ID CHEMBL2443003
Phase Preclinical
Structure Type MOL
InChI Key WHDATORJGMRETC-OUUBHVDSSA-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 -0.77

Activity Summary

Ki 8 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 6.47 6.47 340.0 1
Beta-1 adrenergic receptor
CHEMBL4351
 Ki 5.6 5.6 2500.0 1
Unchecked
CHEMBL612545
 Ki 4.75 4.675 18000.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 4.62 4.455 24000.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 4.6 4.6 25000.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 4.11 4.11 77000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 340.0 nM 6.47 Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells 24100078
Beta-1 adrenergic receptor Ki = 2500.0 nM 5.6 Displacement of [3H]-prazosin from alpha1-adrenergic receptor in pig cerebral co... 24100078
Unchecked Ki = 18000.0 nM 4.75 Displacement of [3H]WAY100635 from 5-HT1A in pig cerebral cortex 24100078
D(2) dopamine receptor Ki = 24000.0 nM 4.62 Displacement of [3H]spiperone from human D2long receptor expressed in CHO cells 24100078
Unchecked Ki = 25000.0 nM 4.6 Displacement of [3H]ketanserin from 5-HT2 in pig cerebral cortex 24100078
D(3) dopamine receptor Ki = 25000.0 nM 4.6 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 24100078
D(2) dopamine receptor Ki = 51000.0 nM 4.29 Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells 24100078
D(1A) dopamine receptor Ki = 77000.0 nM 4.11 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