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Compound Detail

CHEMBL4641502

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CN1CCc2cccc3c2C1Cc1ccc2nc(N)sc2c1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4641502
Phase Preclinical
Structure Type MOL
InChI Key WMIVISJOMKDPGX-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
3.63
ALogP
4
HBA
1
HBD
42.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N3S
MW 307.42
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 0.22

Activity Summary

Ki 7 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.0 8.0 9.9 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.73 6.73 187.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.42 6.42 381.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.32 6.32 481.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.98 5.98 1040.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.94 5.94 1150.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.76 5.76 1740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 9.9 nM 8.0 Displacement of [3H]-LSD from human 5-HT7A receptor expresssed in stable HEK cel... 32631561
5-hydroxytryptamine receptor 1A Ki = 187.0 nM 6.73 Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable C... 32631561
D(3) dopamine receptor Ki = 381.0 nM 6.42 Displacement of [3H]-N-Methylspiperone from dopamine D3 receptor (unknown origin... 32631561
D(4) dopamine receptor Ki = 481.0 nM 6.32 Displacement of [3H]-N-Methylspiperone from human dopamine D4 receptor expressed... 32631561
5-hydroxytryptamine receptor 2A Ki = 1040.0 nM 5.98 Displacement of [3H]-Ketanserin from 5-HT2A receptor (unknown origin) incubated ... 32631561
D(1A) dopamine receptor Ki = 1150.0 nM 5.94 Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in HEKT ... 32631561
D(2) dopamine receptor Ki = 1740.0 nM 5.76 Displacement of [3H]-N-Methylspiperone from human dopamine D2 receptor expressed... 32631561

Literature References

PubMed DOI Target Context # Activities
32631561 10.1016/j.bmc.2020.115578 5-hydroxytryptamine receptor 6 2
32631561 10.1016/j.bmc.2020.115578 D(1B) dopamine receptor 2
32631561 10.1016/j.bmc.2020.115578 5-hydroxytryptamine receptor 1A 1
32631561 10.1016/j.bmc.2020.115578 5-hydroxytryptamine receptor 2A 1
32631561 10.1016/j.bmc.2020.115578 5-hydroxytryptamine receptor 7 1
32631561 10.1016/j.bmc.2020.115578 D(1A) dopamine receptor 1
32631561 10.1016/j.bmc.2020.115578 D(2) dopamine receptor 1
32631561 10.1016/j.bmc.2020.115578 D(3) dopamine receptor 1
32631561 10.1016/j.bmc.2020.115578 D(4) dopamine receptor 1
32631561 10.1016/j.bmc.2020.115578 Unchecked 1

Data from ChEMBL 36 via Core Engine