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Compound Detail

CHEMBL1200398

BUTOCONAZOLE NITRATE
💊 Approved Drug
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💊 Approved Drug
Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1.O=[N+]([O-])O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1200398
Name BUTOCONAZOLE NITRATE
Phase Approved
Structure Type MOL
InChI Key ZHPWRQIPPNZNML-UHFFFAOYSA-N
Therapeutic ✓ Yes
Parent Compound CHEMBL1295
Active Moiety CHEMBL1295

Known Names

Butoconazole nitrate Femstat Femstat 3 Gynazole Gynazole-1 RS-35887 RS-35887-00-10-3
1
Targets
14
Activities
1
Assay Types
0
PK Parameters
19
Publications
7
Known Names
3
Indications
1
Mechanisms

Molecular Properties

411.8
MW (Da)
6.64
ALogP
3
HBA
0
HBD
17.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1985
Availability Prescription
Chirality Racemic

Routes of Administration

Topical
USAN Stem -conazole
USAN Year 1978

Extended Properties

Molecular Formula C19H18Cl3N3O3S
MW 474.80
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.15

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Cytochrome P450 51 inhibitor INHIBITOR Lanosterol 14-alpha demethylase ✓ ✓

Indications

Vaginitis Vulvovaginitis Candidiasis, Vulvovaginal

Activity Summary

IC50 14 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.66 5.5507 221.1 14

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 221.1 nM 6.66 PubChem BioAssay. Colo320 viability from Cell TiterGlo-IC50. (Class of assay: ... -
Unchecked IC50 = 841.4 nM 6.08 PubChem BioAssay. GSK3B-pretreated HCT116 viability from Cell TiterGlo-IC50. (... -
Unchecked IC50 = 995.6 nM 6.0 PubChem BioAssay. SNU-C1 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 1693.6 nM 5.77 PubChem BioAssay. SW480 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 1836.7 nM 5.74 PubChem BioAssay. DLD-1 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 2064.2 nM 5.68 PubChem BioAssay. HCT116 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 2304.5 nM 5.64 PubChem BioAssay. RKO viability from Cell TiterGlo-IC50. (Class of assay: conf... -
Unchecked IC50 = 3009.0 nM 5.52 PubChem BioAssay. HT-29 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 3531.3 nM 5.45 PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture CD31-stained tube area de... -
Unchecked IC50 = 6742.61 nM 5.17 PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture nuclear area decrease (vi... -
Unchecked IC50 = 6995.3 nM 5.16 PubChem BioAssay. GLP1 secretion from STC-1 cells-IC50. (Class of assay: confi... -
Unchecked IC50 = 7790.0 nM 5.11 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked IC50 = 11760.0 nM 4.93 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Unchecked IC50 = 15980.7 nM 4.8 PubChem BioAssay. GLP1 secretion from NCI-H716 cells-IC50. (Class of assay: co... -

Literature References

PubMed DOI Target Context # Activities
357722 10.1021/jm00206a028 Candida albicans 27
357722 10.1021/jm00206a028 Salmonella typhimurium 15
357722 10.1021/jm00206a028 Trichophyton mentagrophytes 4
357722 10.1021/jm00206a028 Saccharomyces cerevisiae 3
357722 10.1021/jm00206a028 Rattus norvegicus 3
357722 10.1021/jm00206a028 Mus musculus 2
357722 10.1021/jm00206a028 Staphylococcus aureus 2
- 10.1101/2020.04.03.023846 SARS-CoV-2 1
20553011 10.1021/tx1000865 Hepatotoxicity 1
357722 10.1021/jm00206a028 Microsporum canis 1
357722 10.1021/jm00206a028 Nannizzia gypsea 1
357722 10.1021/jm00206a028 Trichophyton rubrum 1
357722 10.1021/jm00206a028 Epidermophyton floccosum 1
357722 10.1021/jm00206a028 Trichophyton tonsurans 1
357722 10.1021/jm00206a028 Enterococcus faecalis 1
357722 10.1021/jm00206a028 Cryptococcus neoformans 1
357722 10.1021/jm00206a028 Streptococcus pyogenes 1
357722 10.1021/jm00206a028 Molecular identity unknown 1
20843939 10.1124/dmd.110.035113 Hepatotoxicity 1

Data from ChEMBL 36 via Core Engine