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Compound Detail

CHEMBL3818799

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Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCCCc3nc4ccccc4s3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818799
Phase Preclinical
Structure Type MOL
InChI Key NCKUNUUYANLHKE-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
6.30
ALogP
4
HBA
0
HBD
19.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29F2N3S
MW 477.62
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.71

Activity Summary

Ki 10 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 7.5 7.49 31.6 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.17 7.17 67.6 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.71 6.71 195.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.29 6.285 519.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.11 6.105 778.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 31.62 nM 7.5 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
D(3) dopamine receptor Ki = 33.0 nM 7.48 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
D(4) dopamine receptor Ki = 68.0 nM 7.17 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
D(4) dopamine receptor Ki = 67.61 nM 7.17 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
D(2) dopamine receptor Ki = 195.0 nM 6.71 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
D(2) dopamine receptor Ki = 194.98 nM 6.71 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
5-hydroxytryptamine receptor 2A Ki = 519.0 nM 6.29 Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor incubated f... 27364609
5-hydroxytryptamine receptor 2A Ki = 524.81 nM 6.28 Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor incubated f... 27364609
5-hydroxytryptamine receptor 7 Ki = 778.0 nM 6.11 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
5-hydroxytryptamine receptor 7 Ki = 794.33 nM 6.1 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 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