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Compound Detail

CHEMBL2368925

DOLASETRON
💊 Approved Drug
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💊 Approved Drug
O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2368925
Name DOLASETRON
Phase Approved
Structure Type MOL
InChI Key UKTAZPQNNNJVKR-KJGYPYNMSA-N
Therapeutic ✓ Yes

Known Names

Dolasetron
1
Targets
6
Activities
1
Assay Types
4
PK Parameters
20
Publications
1
Known Names
3
Indications

Molecular Properties

324.4
MW (Da)
2.52
ALogP
4
HBA
1
HBD
62.4
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1997
Availability Discontinued
Chirality Single Enantiomer

Routes of Administration

Oral Parenteral

Flags

Natural Product
USAN Stem -setron
USAN Year 1991

Extended Properties

Molecular Formula C19H20N2O3
MW 324.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.43

Indications

Nausea Nausea Fibromyalgia

ATC Classification

A04AA04
dolasetron
Level 1: ALIMENTARY TRACT AND METABOLISM
Level 2: ANTIEMETICS AND ANTINAUSEANTS

Activity Summary

IC50 6 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.22 5.07 5950.0 6

Pharmacokinetic Data

Parameter Value Units Species
CL 180.0 mL.min-1.kg-1 Homo sapiens
MRT 0.19 hr Homo sapiens
T1/2 0.13 hr Homo sapiens
Vd 5.8 L.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 5950.0 nM 5.22 K+ channel blocking activity in human embryonic kidney cells expressing HERG Kv1... 12190308
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 6025.6 nM 5.22 Inhibition of human voltage-gated potassium channel subunit Kv11.1 (ERG K+ chann... 15745831
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 6025.6 nM 5.22 Inhibition of human ERG in MCF7 cells 19110341
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 12022.64 nM 4.92 Inhibition of human Potassium channel HERG expressed in mammalian cells 12873512
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 12022.64 nM 4.92 Inhibitory concentration against potassium channel HERG 15911273
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 12022.64 nM 4.92 Inhibition of human ERG expressed in CHO cells by whole cell patch clamp techniq... 18448342

Literature References

PubMed DOI Target Context # Activities
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
18426954 10.1124/dmd.108.020479 ADMET 4
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
26948801 10.1016/j.drudis.2016.02.015 Homo sapiens 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 2
21055935 10.1016/j.bmcl.2010.10.068 No relevant target 1
19110341 10.1016/j.ejmech.2008.11.009 No relevant target 1
23454828 10.1124/dmd.112.050278 No relevant target 1
19110341 10.1016/j.ejmech.2008.11.009 Voltage-gated inwardly rectifying potassium channel KCNH2 1
18448342 10.1016/j.bmc.2008.04.028 Voltage-gated inwardly rectifying potassium channel KCNH2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
15745831 10.1016/j.bmcl.2005.01.008 Voltage-gated inwardly rectifying potassium channel KCNH2 1
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 1
12873512 10.1016/s0960-894x(03)00492-x Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine