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Compound Detail

CHEMBL3819153

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O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2nc3ccccc3o2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3819153
Phase Preclinical
Structure Type MOL
InChI Key RILXDJGPJCVJME-UHFFFAOYSA-N
9
Targets
18
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

424.9
MW (Da)
4.78
ALogP
5
HBA
1
HBD
67.1
PSA (Ų)
0.45
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 C23H25ClN4O2
MW 424.93
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.58

Activity Summary

Ki 18 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 7.02 7.02 95.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.96 6.96 109.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.5 6.5 313.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.41 6.41 386.0 2
Histamine H1 receptor
CHEMBL231
 Ki 6.3 6.295 501.2 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.29 6.29 512.9 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.21 6.21 611.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.08 6.08 831.8 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.47 5.47 3388.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 95.5 nM 7.02 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
D(2) dopamine receptor Ki = 95.0 nM 7.02 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
D(3) dopamine receptor Ki = 109.0 nM 6.96 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
D(3) dopamine receptor Ki = 109.65 nM 6.96 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
5-hydroxytryptamine receptor 7 Ki = 313.0 nM 6.5 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
5-hydroxytryptamine receptor 7 Ki = 316.23 nM 6.5 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
Sodium-dependent serotonin transporter Ki = 386.0 nM 6.41 Displacement of [3H]Citalopram from human recombinant SERT incubated for 1.5 hrs... 27364609
Sodium-dependent serotonin transporter Ki = 389.05 nM 6.41 Displacement of [3H]Citalopram from human recombinant SERT incubated for 1.5 hrs... 27364609
Histamine H1 receptor Ki = 501.19 nM 6.3 Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor incu... 27364609
5-hydroxytryptamine receptor 2B Ki = 515.0 nM 6.29 Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 ... 27364609
5-hydroxytryptamine receptor 2B Ki = 512.86 nM 6.29 Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 ... 27364609
Histamine H1 receptor Ki = 510.0 nM 6.29 Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor incu... 27364609
5-hydroxytryptamine receptor 1A Ki = 611.0 nM 6.21 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated fo... 27364609
5-hydroxytryptamine receptor 1A Ki = 616.6 nM 6.21 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated fo... 27364609
D(4) dopamine receptor Ki = 841.0 nM 6.08 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
D(4) dopamine receptor Ki = 831.76 nM 6.08 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
5-hydroxytryptamine receptor 2A Ki = 3392.0 nM 5.47 Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor incubated f... 27364609
5-hydroxytryptamine receptor 2A Ki = 3388.44 nM 5.47 Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor incubated f... 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 2A 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 Sodium-dependent serotonin transporter 2
27364609 10.1016/j.bmc.2016.06.011 Histamine H1 receptor 2
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 2C 1

Data from ChEMBL 36 via Core Engine