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Compound Detail

CHEMBL4102670

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Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4102670
Phase Preclinical
Structure Type MOL
InChI Key FPVHORFNDSKMPV-UHFFFAOYSA-N
7
Targets
16
Activities
2
Assay Types
13
PK Parameters
10
Publications
0
Known Names

Molecular Properties

424.6
MW (Da)
2.96
ALogP
7
HBA
1
HBD
61.6
PSA (Ų)
0.70
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 C23H28N4O2S
MW 424.57
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.14

Activity Summary

IC50 12 meas. best 8.76
EC50 4 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 8.76 8.575 1.7 4
D(2) dopamine receptor
CHEMBL217
 IC50 8.48 8.1475 3.3 4
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 8.01 7.665 9.8 4
5-hydroxytryptamine receptor 2C
CHEMBL225
 IC50 7.5 7.5 31.9 1
Alpha-1A adrenergic receptor
CHEMBL229
 IC50 6.82 6.82 151.0 1
Histamine H1 receptor
CHEMBL231
 IC50 6.75 6.75 177.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.39 5.39 4050.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 5356.4 ng.hr.mL-1 Canis lupus familiaris
AUC 5525.5 ng.hr.mL-1 Canis lupus familiaris
AUC 7049.7 ng.hr.mL-1 Canis lupus familiaris
AUC 7129.4 ng.hr.mL-1 Canis lupus familiaris
Cmax 1165.89 nM Canis lupus familiaris
F 96.6 % Canis lupus familiaris
T1/2 6.112 hr Mus musculus
T1/2 0.2603 hr Rattus norvegicus
T1/2 5.09 hr Canis lupus familiaris
T1/2 6.139 hr Homo sapiens
T1/2 10.59 hr Canis lupus familiaris
T1/2 11.31 hr Canis lupus familiaris
Tmax 2.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A IC50 = 1.72 nM 8.76 5-HT2A Receptor Antagonism Activity Test: The 5-HT2A receptor antagonism activit... -
5-hydroxytryptamine receptor 2A IC50 = 2.9 nM 8.54 Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium... 28774576
5-hydroxytryptamine receptor 2A IC50 = 2.9 nM 8.54 5-HT2A Receptor Antagonism Activity Test: The 5-HT2A receptor antagonism activit... -
D(2) dopamine receptor IC50 = 3.31 nM 8.48 Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ul... 28774576
5-hydroxytryptamine receptor 2A IC50 = 3.46 nM 8.46 5-HT2A Receptor Antagonism Activity Test: The 5-HT2A receptor antagonism activit... -
D(2) dopamine receptor IC50 = 5.43 nM 8.27 D2 Receptor Antagonism Activity Test: The D2 receptor antagonism activity test (... -
D(2) dopamine receptor IC50 = 6.89 nM 8.16 D2 Receptor Antagonism Activity Test: The D2 receptor antagonism activity test (... -
5-hydroxytryptamine receptor 1A EC50 = 9.75 nM 8.01 Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lanc... 28774576
5-hydroxytryptamine receptor 1A EC50 = 9.75 nM 8.01 5-HT1A Receptor Agonism Activity Test: The 5-HT1A receptor agonism activity test... -
D(2) dopamine receptor IC50 = 21.0 nM 7.68 D2 Receptor Antagonism Activity Test: The D2 receptor antagonism activity test (... -
5-hydroxytryptamine receptor 2C IC50 = 31.9 nM 7.5 Antagonist activity at 5-HT2C receptor (unknown origin) after 10 mins by calcium... 28774576
5-hydroxytryptamine receptor 1A EC50 = 38.3 nM 7.42 5-HT1A Receptor Agonism Activity Test: The 5-HT1A receptor agonism activity test... -
5-hydroxytryptamine receptor 1A EC50 = 60.3 nM 7.22 5-HT1A Receptor Agonism Activity Test: The 5-HT1A receptor agonism activity test... -
Alpha-1A adrenergic receptor IC50 = 151.0 nM 6.82 Antagonist activity at adrenergic alpha1A receptor (unknown origin) after 10 min... 28774576
Histamine H1 receptor IC50 = 177.0 nM 6.75 Antagonist activity at histamine H1 receptor (unknown origin) after 10 mins by c... 28774576
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4050.0 nM 5.39 Inhibition of human ERG 28774576

Literature References

PubMed DOI Target Context # Activities
28774576 10.1016/j.bmc.2017.07.040 Canis familiaris 9
28774576 10.1016/j.bmc.2017.07.040 Liver 6
28774576 10.1016/j.bmc.2017.07.040 Mus musculus 6
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