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Compound Detail

CHEMBL3289648

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Cc1ccc(N2CCN(CCCCc3ccc(F)cc3)CC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3289648
Phase Preclinical
Structure Type MOL
InChI Key KERODJLVCVZLOA-UHFFFAOYSA-N
11
Targets
26
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
3.67
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.75
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 C20H26FN3
MW 327.45
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.91

Activity Summary

Ki 26 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.64 7.64 22.9 2
D(4) dopamine receptor
CHEMBL3361
 Ki 7.64 7.64 22.9 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.22 7.21 60.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.04 7.035 92.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.86 6.86 138.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.81 6.805 156.0 4
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.28 6.28 521.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.79 5.79 1607.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.73 5.715 1861.0 4
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.53 5.525 2987.0 2
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.5 5.495 3162.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 22.91 nM 7.64 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assa... 24800940
D(4) dopamine receptor Ki = 23.0 nM 7.64 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
D(4) dopamine receptor Ki = 22.91 nM 7.64 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
D(4) dopamine receptor Ki = 23.0 nM 7.64 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assa... 24800940
5-hydroxytryptamine receptor 7 Ki = 60.0 nM 7.22 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
5-hydroxytryptamine receptor 7 Ki = 63.1 nM 7.2 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
5-hydroxytryptamine receptor 1A Ki = 92.0 nM 7.04 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
5-hydroxytryptamine receptor 1A Ki = 93.33 nM 7.03 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
5-hydroxytryptamine receptor 2A Ki = 138.0 nM 6.86 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
5-hydroxytryptamine receptor 2A Ki = 138.04 nM 6.86 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
D(3) dopamine receptor Ki = 156.0 nM 6.81 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP as... 24800940
D(3) dopamine receptor Ki = 156.0 nM 6.81 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898
D(3) dopamine receptor Ki = 158.49 nM 6.8 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898
D(3) dopamine receptor Ki = 158.49 nM 6.8 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP as... 24800940
D(1A) dopamine receptor Ki = 521.0 nM 6.28 Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay 24800940
D(1A) dopamine receptor Ki = 524.81 nM 6.28 Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay 24800940
5-hydroxytryptamine receptor 2C Ki = 1607.0 nM 5.79 Displacement of [3H]-mesulergine from human 5HT2C receptor by liquid scintillati... 33338898
5-hydroxytryptamine receptor 2C Ki = 1621.81 nM 5.79 Displacement of [3H]-mesulergine from human 5HT2C receptor by liquid scintillati... 33338898
D(2) dopamine receptor Ki = 1861.0 nM 5.73 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP as... 24800940
D(2) dopamine receptor Ki = 1861.0 nM 5.73 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid... 33338898

Literature References

PubMed DOI Target Context # Activities
24800940 10.1016/j.bmc.2014.04.026 D(1A) dopamine receptor 2
24800940 10.1016/j.bmc.2014.04.026 D(2) dopamine receptor 2
24800940 10.1016/j.bmc.2014.04.026 D(3) dopamine receptor 2
24800940 10.1016/j.bmc.2014.04.026 D(4) dopamine receptor 2
24800940 10.1016/j.bmc.2014.04.026 D(1B) dopamine receptor 2
24800940 10.1016/j.bmc.2014.04.026 Unchecked 2
33338898 10.1016/j.bmc.2020.115943 D(2) dopamine receptor 2
33338898 10.1016/j.bmc.2020.115943 D(3) dopamine receptor 2
33338898 10.1016/j.bmc.2020.115943 D(4) dopamine receptor 2
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 1A 2
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 2A 2
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 2C 2
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 7 2
33338898 10.1016/j.bmc.2020.115943 Sodium-dependent serotonin transporter 2

Data from ChEMBL 36 via Core Engine