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Compound Detail

CHEMBL4087132

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

Basic Information

ChEMBL ID CHEMBL4087132
Phase Preclinical
Structure Type MOL
InChI Key FQKULTHPCINDHU-UHFFFAOYSA-N
Parent Compound CHEMBL4116744
Active Moiety CHEMBL4116744
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

444.6
MW (Da)
4.02
ALogP
6
HBA
0
HBD
41.4
PSA (Ų)
0.61
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 C23H27ClF2N4OS
MW 481.01
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.43

Activity Summary

IC50 6 meas. best 8.46
EC50 1 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 IC50 8.46 8.46 3.5 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 8.15 8.15 7.1 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 7.94 7.94 11.5 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 IC50 7.01 7.01 98.2 1
Histamine H1 receptor
CHEMBL231
 IC50 6.79 6.79 162.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 IC50 6.76 6.76 174.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.24 5.24 5800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor IC50 = 3.51 nM 8.46 Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ul... 28774576
5-hydroxytryptamine receptor 1A EC50 = 7.09 nM 8.15 Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lanc... 28774576
5-hydroxytryptamine receptor 2A IC50 = 11.5 nM 7.94 Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium... 28774576
5-hydroxytryptamine receptor 2C IC50 = 98.2 nM 7.01 Antagonist activity at 5-HT2C receptor (unknown origin) after 10 mins by calcium... 28774576
Histamine H1 receptor IC50 = 162.0 nM 6.79 Antagonist activity at histamine H1 receptor (unknown origin) after 10 mins by c... 28774576
Alpha-1A adrenergic receptor IC50 = 174.0 nM 6.76 Antagonist activity at adrenergic alpha1A receptor (unknown origin) after 10 min... 28774576
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 5800.0 nM 5.24 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 D(2) dopamine receptor 1
28774576 10.1016/j.bmc.2017.07.040 5-hydroxytryptamine receptor 1A 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