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Compound Detail

CHEMBL4083333

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Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4083333
Phase Preclinical
Structure Type MOL
InChI Key XMFRRROSDAWYLB-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

408.6
MW (Da)
3.47
ALogP
6
HBA
0
HBD
41.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N4OS
MW 408.57
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.77

Activity Summary

IC50 8 meas. best 8.92
EC50 2 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 8.92 8.37 1.2 2
D(2) dopamine receptor
CHEMBL217
 IC50 8.58 8.58 2.6 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 8.34 8.34 4.6 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 IC50 7.38 7.38 41.7 1
Histamine H1 receptor
CHEMBL231
 IC50 6.9 6.9 127.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 IC50 6.81 6.81 156.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.57 5.57 2670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A IC50 = 1.19 nM 8.92 Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium... 28774576
D(2) dopamine receptor IC50 = 2.61 nM 8.58 Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ul... 28774576
D(2) dopamine receptor IC50 = 2.61 nM 8.58 D2 Receptor Antagonism Activity Test: The D2 receptor antagonism activity test (... -
5-hydroxytryptamine receptor 1A EC50 = 4.57 nM 8.34 Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lanc... 28774576
5-hydroxytryptamine receptor 1A EC50 = 4.57 nM 8.34 5-HT1A Receptor Agonism Activity Test: The 5-HT1A receptor agonism activity test... -
5-hydroxytryptamine receptor 2A IC50 = 15.1 nM 7.82 5-HT2A Receptor Antagonism Activity Test: The 5-HT2A receptor antagonism activit... -
5-hydroxytryptamine receptor 2C IC50 = 41.7 nM 7.38 Antagonist activity at 5-HT2C receptor (unknown origin) after 10 mins by calcium... 28774576
Histamine H1 receptor IC50 = 127.0 nM 6.9 Antagonist activity at histamine H1 receptor (unknown origin) after 10 mins by c... 28774576
Alpha-1A adrenergic receptor IC50 = 156.0 nM 6.81 Antagonist activity at adrenergic alpha1A receptor (unknown origin) after 10 min... 28774576
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2670.0 nM 5.57 Inhibition of human ERG 28774576

Literature References

PubMed DOI Target Context # Activities
28774576 10.1016/j.bmc.2017.07.040 Liver 2
28774576 10.1016/j.bmc.2017.07.040 5-hydroxytryptamine receptor 1A 1
28774576 10.1016/j.bmc.2017.07.040 D(2) dopamine receptor 1
28774576 10.1016/j.bmc.2017.07.040 5-hydroxytryptamine receptor 2A 1
28774576 10.1016/j.bmc.2017.07.040 Alpha-1A adrenergic receptor 1
28774576 10.1016/j.bmc.2017.07.040 Histamine H1 receptor 1
28774576 10.1016/j.bmc.2017.07.040 5-hydroxytryptamine receptor 2C 1
28774576 10.1016/j.bmc.2017.07.040 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine