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Compound Detail

CHEMBL1201196

SERTACONAZOLE
💊 Approved Drug
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💊 Approved Drug
Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1201196
Name SERTACONAZOLE
Phase Approved
Structure Type MOL
InChI Key JLGKQTAYUIMGRK-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Demofix FI-7045 Sertaconazol Sertaconazole
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
4
Known Names
1
Indications

Molecular Properties

437.8
MW (Da)
7.02
ALogP
4
HBA
0
HBD
27.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2003
Availability Prescription
Chirality Racemic

Routes of Administration

Topical

Flags

Natural Product
USAN Stem -conazole

Extended Properties

Molecular Formula C20H15Cl3N2OS
MW 437.78
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.17

Indications

Dermatitis, Atopic

ATC Classification

D01AC14
sertaconazole
Level 1: DERMATOLOGICALS
Level 2: ANTIFUNGALS FOR DERMATOLOGICAL USE
G01AF19
sertaconazole
Level 1: GENITO URINARY SYSTEM AND SEX HORMONES
Level 2: GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS

Activity Summary

IC50 4 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 7.0 7.0 100.0 1
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 5.42 5.25 3800.0 2
Cholinesterase
CHEMBL5763
 IC50 5.13 5.13 7400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 100.0 nM 7.0 Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... 38852337
Indoleamine 2,3-dioxygenase 1 IC50 = 3800.0 nM 5.42 Inhibition of human N-terminal IDO1 expressed in Escherichia coli BL21 A1 cells ... 33359445
Cholinesterase IC50 = 7400.0 nM 5.13 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 33359445
Indoleamine 2,3-dioxygenase 1 IC50 = 8400.0 nM 5.08 Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 6... 25036789

Literature References

PubMed DOI Target Context # Activities
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
25036789 10.1016/j.ejmech.2014.06.078 Indoleamine 2,3-dioxygenase 1 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
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
33359445 10.1016/j.bmcl.2020.127756 Cholinesterase 1
37468498 10.1038/s41467-023-40064-9 Sodium-dependent noradrenaline transporter 1
37468498 10.1038/s41467-023-40064-9 Acetylcholinesterase 1
37468498 10.1038/s41467-023-40064-9 Sodium-dependent dopamine transporter 1
37468498 10.1038/s41467-023-40064-9 Voltage-gated inwardly rectifying potassium channel KCNH2 1
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 1
33359445 10.1016/j.bmcl.2020.127756 Indoleamine 2,3-dioxygenase 1 1
38852337 10.1016/j.ejmech.2024.116569 Acetylcholinesterase 1
- 10.1101/2020.04.21.054387 SARS-CoV-2 1
25036789 10.1016/j.ejmech.2014.06.078 No relevant target 1
25036789 10.1016/j.ejmech.2014.06.078 ADMET 1
25036789 10.1016/j.ejmech.2014.06.078 Tryptophan 2,3-dioxygenase 1

Data from ChEMBL 36 via Core Engine