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Compound Detail

CHEMBL4063145

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O=C1COc2c(N3CCN(CCCCOc4ccn5ncc(/C=N/O)c5c4)CC3)ccc(O)c2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4063145
Phase Preclinical
Structure Type MOL
InChI Key AQCPIJGBSDFUKW-CVKSISIWSA-N
6
Targets
19
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

480.5
MW (Da)
2.16
ALogP
10
HBA
3
HBD
124.2
PSA (Ų)
0.15
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N6O5
MW 480.53
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.04

Activity Summary

Ki 16 meas. best 9.46
EC50 3 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.46 9.435 0.3 2
D(2) dopamine receptor
CHEMBL217
 Ki 9.17 9.06 0.7 4
D(4) dopamine receptor
CHEMBL219
 Ki 8.64 8.525 2.3 2
Unchecked
CHEMBL612545
 Ki 7.92 7.825 12.0 4
D(2) dopamine receptor
CHEMBL217
 EC50 6.96 6.8333 110.0 3
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.06 5.84 880.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.42 5.37 3800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.35 nM 9.46 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes 28870802
D(3) dopamine receptor Ki = 0.39 nM 9.41 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes 28870802
D(2) dopamine receptor Ki = 0.67 nM 9.17 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes 28870802
D(2) dopamine receptor Ki = 0.91 nM 9.04 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes 28870802
D(2) dopamine receptor Ki = 0.95 nM 9.02 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes 28870802
D(2) dopamine receptor Ki = 0.98 nM 9.01 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes 28870802
D(4) dopamine receptor Ki = 2.3 nM 8.64 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes 28870802
D(4) dopamine receptor Ki = 3.9 nM 8.41 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes 28870802
Unchecked Ki = 12.0 nM 7.92 Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex homogenate... 28870802
Unchecked Ki = 13.0 nM 7.89 Displacement of [3H]prazosin from 5-sigma1 receptor in porcine cerebral cortex h... 28870802
Unchecked Ki = 17.0 nM 7.77 Displacement of [3H]prazosin from 5-sigma1 receptor in porcine cerebral cortex h... 28870802
Unchecked Ki = 19.0 nM 7.72 Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex homogenate... 28870802
D(2) dopamine receptor EC50 = 110.0 nM 6.96 Agonist activity at human D2SR expressed in HEK293 cells incubated for 5 hrs by ... 28870802
D(2) dopamine receptor EC50 = 110.0 nM 6.96 Agonist activity at human D2SR expressed in HEK293 cells incubated for 5 hrs by ... 28870802
D(2) dopamine receptor EC50 = 260.0 nM 6.58 Agonist activity at human D2SR expressed in HEK293 cell membranes co-expressing ... 28870802
5-hydroxytryptamine receptor 2A Ki = 880.0 nM 6.06 Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell memb... 28870802
5-hydroxytryptamine receptor 2A Ki = 2400.0 nM 5.62 Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell memb... 28870802
D(1A) dopamine receptor Ki = 3800.0 nM 5.42 Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes 28870802
D(1A) dopamine receptor Ki = 4800.0 nM 5.32 Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes 28870802

Literature References

PubMed DOI Target Context # Activities
28870802 10.1016/j.bmc.2017.08.037 D(2) dopamine receptor 14
28870802 10.1016/j.bmc.2017.08.037 Unchecked 4
28870802 10.1016/j.bmc.2017.08.037 D(1A) dopamine receptor 2
28870802 10.1016/j.bmc.2017.08.037 D(3) dopamine receptor 2
28870802 10.1016/j.bmc.2017.08.037 D(4) dopamine receptor 2
28870802 10.1016/j.bmc.2017.08.037 D(1B) dopamine receptor 2
28870802 10.1016/j.bmc.2017.08.037 5-hydroxytryptamine receptor 2A 2

Data from ChEMBL 36 via Core Engine