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Compound Detail

CHEMBL3819403

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O=C(CCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1nc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3819403
Phase Preclinical
Structure Type MOL
InChI Key MWVBXJPHOJRHOA-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

505.6
MW (Da)
6.33
ALogP
5
HBA
0
HBD
36.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29F2N3OS
MW 505.63
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.44

Activity Summary

Ki 10 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 6.8 6.8 158.5 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.63 6.615 233.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.3 6.275 501.2 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.97 5.97 1071.5 2
D(4) dopamine receptor
CHEMBL219
 Ki 5.92 5.915 1217.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 159.0 nM 6.8 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
D(2) dopamine receptor Ki = 158.49 nM 6.8 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
D(3) dopamine receptor Ki = 233.0 nM 6.63 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
D(3) dopamine receptor Ki = 251.19 nM 6.6 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
5-hydroxytryptamine receptor 7 Ki = 501.19 nM 6.3 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
5-hydroxytryptamine receptor 7 Ki = 562.0 nM 6.25 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
5-hydroxytryptamine receptor 2A Ki = 1082.0 nM 5.97 Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor incubated f... 27364609
5-hydroxytryptamine receptor 2A Ki = 1071.52 nM 5.97 Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor incubated f... 27364609
D(4) dopamine receptor Ki = 1217.0 nM 5.92 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
D(4) dopamine receptor Ki = 1230.27 nM 5.91 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 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 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 1A 1

Data from ChEMBL 36 via Core Engine