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Compound Detail

CHEMBL3818398

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O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2nc3ccccc3s2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818398
Phase Preclinical
Structure Type MOL
InChI Key PCHGCRMRRUZREQ-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

441.0
MW (Da)
5.25
ALogP
5
HBA
1
HBD
53.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25ClN4OS
MW 441.00
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -2.01

Activity Summary

Ki 9 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 6.79 6.79 162.2 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.67 6.67 213.8 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.54 6.54 286.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.17 6.17 671.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.93 5.93 1162.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 163.0 nM 6.79 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
D(3) dopamine receptor Ki = 162.18 nM 6.79 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
D(2) dopamine receptor Ki = 215.0 nM 6.67 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
D(2) dopamine receptor Ki = 213.8 nM 6.67 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
5-hydroxytryptamine receptor 7 Ki = 286.0 nM 6.54 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
5-hydroxytryptamine receptor 7 Ki = 288.4 nM 6.54 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
D(4) dopamine receptor Ki = 671.0 nM 6.17 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
D(4) dopamine receptor Ki = 676.08 nM 6.17 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
5-hydroxytryptamine receptor 1A Ki = 1162.5 nM 5.93 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated fo... 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 7 2
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 1A 1
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine