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Compound Detail

CHEMBL4471055

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Cc1nc(N)[nH]c1-c1cn(S(=O)(=O)c2cccc3ccccc23)c2ccccc12.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471055
Phase Preclinical
Structure Type MOL
InChI Key NGGMVVFXCYBTPP-UHFFFAOYSA-N
Parent Compound CHEMBL4594879
Active Moiety CHEMBL4594879
5
Targets
6
Activities
2
Assay Types
2
PK Parameters
18
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
4.31
ALogP
5
HBA
2
HBD
93.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19ClN4O2S
MW 438.94
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -0.74

Activity Summary

Ki 4 meas. best 8.1
IC50 2 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 8.1 8.1 8.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.31 6.31 490.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.93 5.93 1175.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.6 5.6 2512.0 1
HepG2
CHEMBL395
 IC50 4.8 4.77 15700.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 60.3 mL.min-1.g-1 Rattus norvegicus
T1/2 0.3833 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 8.0 nM 8.1 Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measu... 31229883
5-hydroxytryptamine receptor 2A Ki = 490.0 nM 6.31 Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cell... 31229883
D(2) dopamine receptor Ki = 1175.0 nM 5.93 Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HE... 31229883
5-hydroxytryptamine receptor 7 Ki = 2512.0 nM 5.6 Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells mea... 31229883
HepG2 IC50 = 15700.0 nM 4.8 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability m... 31229883
HepG2 IC50 = 18400.0 nM 4.74 Cytotoxicity against human HepG2 cells assessed as cell membrane damage measured... 31229883

Literature References

PubMed DOI Target Context # Activities
31229883 10.1016/j.ejmech.2019.06.001 ADMET 4
31229883 10.1016/j.ejmech.2019.06.001 5-hydroxytryptamine receptor 2C 3
31229883 10.1016/j.ejmech.2019.06.001 Histamine H1 receptor 3
31229883 10.1016/j.ejmech.2019.06.001 Rattus norvegicus 2
31229883 10.1016/j.ejmech.2019.06.001 5-hydroxytryptamine receptor 6 2
31229883 10.1016/j.ejmech.2019.06.001 5-hydroxytryptamine receptor 2B 2
31229883 10.1016/j.ejmech.2019.06.001 HepG2 2
31229883 10.1016/j.ejmech.2019.06.001 Alpha-1A adrenergic receptor 1
31229883 10.1016/j.ejmech.2019.06.001 No relevant target 1
31229883 10.1016/j.ejmech.2019.06.001 Voltage-gated inwardly rectifying potassium channel KCNH2 1
31229883 10.1016/j.ejmech.2019.06.001 Muscarinic acetylcholine receptor M5 1
31229883 10.1016/j.ejmech.2019.06.001 Muscarinic acetylcholine receptor M1 1
31229883 10.1016/j.ejmech.2019.06.001 5-hydroxytryptamine receptor 1A 1
31229883 10.1016/j.ejmech.2019.06.001 Cytochrome P450 2D6 1
31229883 10.1016/j.ejmech.2019.06.001 Cytochrome P450 3A4 1
31229883 10.1016/j.ejmech.2019.06.001 5-hydroxytryptamine receptor 7 1
31229883 10.1016/j.ejmech.2019.06.001 D(2) dopamine receptor 1
31229883 10.1016/j.ejmech.2019.06.001 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine