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Compound Detail

CHEMBL3613877

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COc1ccccc1N1CCN(CCc2cn(-c3ccn4ncc(C=O)c4c3)nn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3613877
Phase Preclinical
Structure Type MOL
InChI Key UHYDZQALANMGBP-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
2.10
ALogP
9
HBA
0
HBD
80.8
PSA (Ų)
0.41
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 C23H25N7O2
MW 431.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.77

Activity Summary

Ki 8 meas. best 9.64
EC50 2 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.64 9.14 0.2 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.07 8.07 8.5 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.03 7.89 9.4 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.05 7.05 89.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.01 7.01 98.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.26 5.81 549.5 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.21 6.21 620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.23 nM 9.64 Displacement of [3H]prazosin from adrenergic alpha1 receptor in porcine cerebral... 26299826
Unchecked Ki = 2.3 nM 8.64 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex ho... 26299826
D(3) dopamine receptor Ki = 8.5 nM 8.07 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 26299826
D(2) dopamine receptor Ki = 9.4 nM 8.03 Displacement of [3H]spiperone from human dopamine D2S receptor expressed in CHO ... 26299826
D(2) dopamine receptor Ki = 18.0 nM 7.75 Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO ... 26299826
5-hydroxytryptamine receptor 2A Ki = 89.0 nM 7.05 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 ce... 26299826
D(4) dopamine receptor Ki = 98.0 nM 7.01 Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... 26299826
D(2) dopamine receptor EC50 = 549.54 nM 6.26 Activity at dopamine D2S receptor (unknown origin) expressed in HEK293 cell memb... 26299826
D(1A) dopamine receptor Ki = 620.0 nM 6.21 Displacement of [3H]SCH23990 from human dopamine D1 receptor expressed in CHO ce... 26299826
D(2) dopamine receptor EC50 = 4365.16 nM 5.36 Activity at dopamine D2S receptor (unknown origin) expressed in HEK293 cell memb... 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