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Compound Detail

CHEMBL1200703

CHLORDIAZEPOXIDE HYDROCHLORIDE
💊 Approved Drug
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💊 Approved Drug
CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1200703
Name CHLORDIAZEPOXIDE HYDROCHLORIDE
Phase Approved
Structure Type MOL
InChI Key DMLFJMQTNDSRFU-UHFFFAOYSA-N
Therapeutic ✓ Yes
Parent Compound CHEMBL451
Active Moiety CHEMBL451

Known Names

A-poxide Chlordiazachel Chlordiazepoxide hcl Chlordiazepoxide hydrochloride Chlordiazepoxide hydrochloride component of librax Clopoxide chloride Librium Lygen NSC-115748 RO 5-0690 RO-5-0690 Tropium
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
12
Known Names
1
Mechanisms

Molecular Properties

299.8
MW (Da)
2.95
ALogP
3
HBA
1
HBD
50.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1960
Availability Prescription
Chirality Achiral

Routes of Administration

Oral Parenteral

Flags

Black Box Warning First in Class
USAN Year 1963

Extended Properties

Molecular Formula C16H15Cl2N3O
MW 336.22
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.40

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
GABA-A receptor; anion channel positive allosteric modulator POSITIVE ALLOSTERIC MODULATOR GABA-A receptor; anion channel ✓ ✓

Drug Warnings

Black Box Warning
General Warning
Country: United States
Black Box Warning
misuse
Country: United States

Activity Summary

Ki 4 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 Ki 6.52 5.91 300.0 2
Acetylcholinesterase
CHEMBL4078
 Ki 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase Ki = 300.0 nM 6.52 Inhibition of Equus caballus (horse) serum butyrylcholinesterase (BChE) assessed... -
Cholinesterase Ki = 5011.87 nM 5.3 Inhibition of Equus caballus (horse) serum butyrylcholinesterase (BChE) assessed... -
Acetylcholinesterase Ki = 50000.0 nM 4.3 Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase (AChE... -

Literature References

PubMed DOI Target Context # Activities
34039 10.1021/jm00187a001 Mus musculus 7
- 10.1007/s00044-005-0140-0 Acetylcholinesterase 3
- 10.1007/s00044-005-0140-0 Cholinesterase 3
817021 10.1021/jm00226a003 Rattus norvegicus 2
25343529 10.1021/jm501119j Mus musculus 2
34039 10.1021/jm00187a001 Felis catus 1
34039 10.1021/jm00187a001 Rhesus monkey 1
817021 10.1021/jm00226a003 Mus musculus 1

Data from ChEMBL 36 via Core Engine