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Compound Detail

CHEMBL3818935

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O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3o1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818935
Phase Preclinical
Structure Type MOL
InChI Key FPLHVKDUVQOWKV-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
3.58
ALogP
5
HBA
1
HBD
61.6
PSA (Ų)
0.64
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 C24H28N4O2
MW 404.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.83

Activity Summary

Ki 14 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 8.0 7.995 10.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.68 7.68 20.9 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.93 6.93 117.5 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.42 6.42 380.2 2
Histamine H1 receptor
CHEMBL231
 Ki 6.27 6.27 535.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.04 6.04 905.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.82 5.81 1511.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 10.0 nM 8.0 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
D(2) dopamine receptor Ki = 10.23 nM 7.99 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
D(3) dopamine receptor Ki = 21.0 nM 7.68 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
D(3) dopamine receptor Ki = 20.89 nM 7.68 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
D(4) dopamine receptor Ki = 118.0 nM 6.93 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
D(4) dopamine receptor Ki = 117.49 nM 6.93 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
5-hydroxytryptamine receptor 1A Ki = 382.0 nM 6.42 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated fo... 27364609
5-hydroxytryptamine receptor 1A Ki = 380.19 nM 6.42 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated fo... 27364609
Histamine H1 receptor Ki = 535.0 nM 6.27 Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor incu... 27364609
Histamine H1 receptor Ki = 537.03 nM 6.27 Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor incu... 27364609
5-hydroxytryptamine receptor 2B Ki = 905.0 nM 6.04 Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 ... 27364609
5-hydroxytryptamine receptor 2B Ki = 912.01 nM 6.04 Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 ... 27364609
5-hydroxytryptamine receptor 7 Ki = 1511.0 nM 5.82 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
5-hydroxytryptamine receptor 7 Ki = 1584.89 nM 5.8 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609

Literature References

PubMed DOI Target Context # Activities
27364609 10.1016/j.bmc.2016.06.011 D(3) dopamine receptor 2
27364609 10.1016/j.bmc.2016.06.011 D(4) dopamine receptor 2
27364609 10.1016/j.bmc.2016.06.011 D(2) dopamine receptor 2
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 1A 2
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 7 2
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 2B 2
27364609 10.1016/j.bmc.2016.06.011 Histamine H1 receptor 2
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 2A 1
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 2C 1
27364609 10.1016/j.bmc.2016.06.011 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine