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Compound Detail

CHEMBL3613873

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COc1ccccc1N1CCN(CCCc2cn(-c3ccn4nccc4c3)nn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3613873
Phase Preclinical
Structure Type MOL
InChI Key JYBLRFDZVBZKOY-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
2.68
ALogP
8
HBA
0
HBD
63.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N7O
MW 417.52
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.97

Activity Summary

Ki 8 meas. best 8.82
EC50 1 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.82 8.335 1.5 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.43 7.43 37.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.11 7.11 77.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.09 6.97 81.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.08 7.08 84.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.01 6.01 977.2 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.5 nM 8.82 Displacement of [3H]prazosin from adrenergic alpha1 receptor in porcine cerebral... 26299826
Unchecked Ki = 14.0 nM 7.85 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex ho... 26299826
D(4) dopamine receptor Ki = 37.0 nM 7.43 Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... 26299826
D(3) dopamine receptor Ki = 77.0 nM 7.11 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 26299826
D(2) dopamine receptor Ki = 81.0 nM 7.09 Displacement of [3H]spiperone from human dopamine D2S receptor expressed in CHO ... 26299826
5-hydroxytryptamine receptor 2A Ki = 84.0 nM 7.08 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 ce... 26299826
D(2) dopamine receptor Ki = 140.0 nM 6.85 Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO ... 26299826
D(2) dopamine receptor EC50 = 977.24 nM 6.01 Activity at dopamine D2S receptor (unknown origin) expressed in HEK293 cell memb... 26299826
D(1A) dopamine receptor Ki = 1700.0 nM 5.77 Displacement of [3H]SCH23990 from human dopamine D1 receptor expressed in CHO ce... 26299826

Literature References

PubMed DOI Target Context # Activities
26299826 10.1016/j.bmc.2015.07.050 D(2) dopamine receptor 7
26299826 10.1016/j.bmc.2015.07.050 Unchecked 3
26299826 10.1016/j.bmc.2015.07.050 D(1A) dopamine receptor 1
26299826 10.1016/j.bmc.2015.07.050 D(3) dopamine receptor 1
26299826 10.1016/j.bmc.2015.07.050 D(4) dopamine receptor 1
26299826 10.1016/j.bmc.2015.07.050 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine