Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL441

THIOPENTAL
💊 Approved Drug
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
💊 Approved Drug
CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL441
Name THIOPENTAL
Phase Approved
Structure Type MOL
InChI Key IUJDSEJGGMCXSG-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Thiopental Thiopental ciii
2
Targets
3
Activities
1
Assay Types
14
PK Parameters
20
Publications
2
Known Names
4
Indications

Molecular Properties

242.3
MW (Da)
1.35
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1982
Availability Discontinued
Chirality Racemic

Routes of Administration

Topical

Flags

Natural Product

Extended Properties

Molecular Formula C11H18N2O2S
MW 242.34
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 0.02

Indications

Brain Injuries Shock, Septic Status Epilepticus Strabismus

ATC Classification

N01AF03
thiopental
Level 1: NERVOUS SYSTEM
Level 2: ANESTHETICS
N05CA19
thiopental
Level 1: NERVOUS SYSTEM
Level 2: PSYCHOLEPTICS

Activity Summary

IC50 3 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL2366456
 IC50 6.55 6.55 280.0 1
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 4.53 4.53 29500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 215.0 ng.hr.mL-1 Rattus norvegicus
AUC 209.0 ng.hr.mL-1 Rattus norvegicus
AUC 16.6 ng.hr.mL-1 Rattus norvegicus
AUC 16.4 ng.hr.mL-1 Rattus norvegicus
AUC 244.0 ng.hr.mL-1 Rattus norvegicus
AUC 216.0 ng.hr.mL-1 Rattus norvegicus
CL 8.2 mL.min-1.kg-1 Homo sapiens
CL 8.2 mL.min-1.kg-1 Homo sapiens
Fu 0.14 - Homo sapiens
Fu 0.19 - Rattus norvegicus
Fu 0.16 - Rattus norvegicus
MRT 2.4 hr Homo sapiens
T1/2 2.0 hr Homo sapiens
Vd 4.3 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 280.0 nM 6.55 Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in gu... -
GABA-A receptor; anion channel IC50 = 29500.0 nM 4.53 The concentration required to inhibit 50% of binding of [35S]TBPS to Gamma-amino... 9171876

Literature References

PubMed DOI Target Context # Activities
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
19764786 10.1021/jm901036q Plasma 4
18426954 10.1124/dmd.108.020479 ADMET 4
13215 10.1021/jm00211a010 No relevant target 3
21149540 10.1124/dmd.110.035998 Brain 3
9171876 10.1021/jm960733n Mus musculus 2
19764786 10.1021/jm901036q ADMET 2
533876 10.1021/jm00197a005 No relevant target 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
19445515 10.1021/jm900403j Homo sapiens 2
22899853 10.1124/dmd.112.046391 Nucleic Acid 2
22899853 10.1124/dmd.112.046391 Cerebrospinal fluid 2
22899853 10.1124/dmd.112.046391 Plasma 2
22899853 10.1124/dmd.112.046391 ADMET 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
6864729 10.1021/jm00361a014 No relevant target 2
9171876 10.1021/jm960733n GABA-A receptor; anion channel 2
22899853 10.1124/dmd.112.046391 Brain 2
19056282 10.1016/j.bmc.2008.11.040 ADMET 1

Data from ChEMBL 36 via Core Engine