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Compound Detail

CHEMBL5598162

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O=S(=O)(c1cccc(N2CCNCC2)c1)n1cccc1-c1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5598162
Phase Preclinical
Structure Type MOL
InChI Key SWJLWIJZJNINRM-UHFFFAOYSA-N
9
Targets
9
Activities
2
Assay Types
2
PK Parameters
15
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
2.94
ALogP
5
HBA
1
HBD
54.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20FN3O2S
MW 385.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.63

Activity Summary

Ki 5 meas. best 9.0
IC50 4 meas. best 4.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 9.0 9.0 1.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.74 5.74 1839.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.6 5.6 2505.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.36 5.36 4334.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 4.94 4.94 11530.0 1
SH-SY5Y
CHEMBL614910
 IC50 4.73 4.73 18500.0 1
PC-12
CHEMBL612556
 IC50 4.59 4.59 25600.0 1
C8-D1A
CHEMBL5209892
 IC50 4.43 4.43 37400.0 1
Astrocyte
CHEMBL614871
 IC50 4.41 4.41 39300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 32.4 mL.min-1.g-1 Rattus norvegicus
T1/2 0.8217 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 1.0 nM 9.0 Displacement of [3H]-LSD from human 5-HT6 receptor extracted from HEK293 cell me... 38936149
5-hydroxytryptamine receptor 1A Ki = 1839.0 nM 5.74 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor extracted from HEK293 ... 38936149
5-hydroxytryptamine receptor 2A Ki = 2505.0 nM 5.6 Displacement of [3H]-ketanserin from human 5-HT2A receptor extracted from CHO-K1... 38936149
D(2) dopamine receptor Ki = 4334.0 nM 5.36 Displacement of [3H]-raclopride from human D2L receptor extracted from HEK293 ce... 38936149
5-hydroxytryptamine receptor 7 Ki = 11530.0 nM 4.94 Displacement of [3H]-5-CT from human 5-HT7 receptor extracted from HEK293 cell m... 38936149
SH-SY5Y IC50 = 18500.0 nM 4.73 Cytotoxicity against human SH-SY5Y cells incubated for 3 hrs by MTT assay 38936149
PC-12 IC50 = 25600.0 nM 4.59 Cytotoxicity against rat PC12 cells incubated for 3 hrs by MTT assay 38936149
C8-D1A IC50 = 37400.0 nM 4.43 Cytotoxicity against mouse C8D1A cells incubated for 3 hrs by MTT assay 38936149
Astrocyte IC50 = 39300.0 nM 4.41 Cytotoxicity against human astrocytes incubated for 3 hrs by MTT assay 38936149

Literature References

PubMed DOI Target Context # Activities
38936149 10.1016/j.ejmech.2024.116615 Astrocyte 6
38936149 10.1016/j.ejmech.2024.116615 5-hydroxytryptamine receptor 6 4
38936149 10.1016/j.ejmech.2024.116615 ADMET 3
38936149 10.1016/j.ejmech.2024.116615 C8-D1A 3
38936149 10.1016/j.ejmech.2024.116615 SH-SY5Y 2
38936149 10.1016/j.ejmech.2024.116615 PC-12 2
38936149 10.1016/j.ejmech.2024.116615 5-hydroxytryptamine receptor 1A 1
38936149 10.1016/j.ejmech.2024.116615 5-hydroxytryptamine receptor 2A 1
38936149 10.1016/j.ejmech.2024.116615 5-hydroxytryptamine receptor 7 1
38936149 10.1016/j.ejmech.2024.116615 D(2) dopamine receptor 1
38936149 10.1016/j.ejmech.2024.116615 Voltage-gated inwardly rectifying potassium channel KCNH2 1
38936149 10.1016/j.ejmech.2024.116615 Histamine H3 receptor 1
38936149 10.1016/j.ejmech.2024.116615 D(3) dopamine receptor 1
38936149 10.1016/j.ejmech.2024.116615 Sigma non-opioid intracellular receptor 1 1
38936149 10.1016/j.ejmech.2024.116615 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine