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Compound Detail

CHEMBL1754

DOXAPRAM
💊 Approved Drug
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💊 Approved Drug
CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1754
Name DOXAPRAM
Phase Approved
Structure Type MOL
InChI Key XFDJYSQDBULQSI-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Docatone Doxapram
3
Targets
4
Activities
1
Assay Types
5
PK Parameters
20
Publications
2
Known Names
2
Indications

Molecular Properties

378.5
MW (Da)
3.17
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1965
Availability Prescription
Chirality Racemic

Routes of Administration

Parenteral

Flags

Natural Product
USAN Year 1962

Extended Properties

Molecular Formula C24H30N2O2
MW 378.52
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.55

Indications

Respiratory Tract Diseases Panic Disorder

ATC Classification

R07AB01
doxapram
Level 1: RESPIRATORY SYSTEM
Level 2: OTHER RESPIRATORY SYSTEM PRODUCTS

Activity Summary

IC50 4 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2D6
CHEMBL289
 IC50 7.0 7.0 100.0 1
Potassium channel subfamily K member 3
CHEMBL4294
 IC50 6.39 6.39 410.0 1
Potassium channel subfamily K member 9
CHEMBL4295
 IC50 4.8 4.615 16000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 5.0 mL.min-1.kg-1 Homo sapiens
CL 5.3 mL.min-1.kg-1 Homo sapiens
CL 5.3 mL.min-1.kg-1 Homo sapiens
MRT 3.7 hr Homo sapiens
T1/2 4.1 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2D6 IC50 = 100.0 nM 7.0 DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) -
Potassium channel subfamily K member 3 IC50 = 410.0 nM 6.39 Inhibition of rat TASK1 expressed in Xenopus oocytes by whole cell voltage clamp... 31260312
Potassium channel subfamily K member 9 IC50 = 16000.0 nM 4.8 Inhibition of rat TASK3 expressed in (FRT) epithelial cells by chamber based ele... 31260312
Potassium channel subfamily K member 9 IC50 = 37000.0 nM 4.43 Inhibition of rat TASK3 expressed in Xenopus oocytes by whole cell voltage clamp... 31260312

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885881 Rattus norvegicus 301
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
20070106 10.1021/jm901371v Homo sapiens 8
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 Nuclear receptor subfamily 1 group I member 2 3
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Cannabinoid receptor 1 2
37468498 10.1038/s41467-023-40064-9 Androgen receptor 2
31260312 10.1021/acs.jmedchem.9b00248 Potassium channel subfamily K member 9 2
26948801 10.1016/j.drudis.2016.02.015 Homo sapiens 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 2

Data from ChEMBL 36 via Core Engine