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Compound Detail

CHEMBL1571863

ISOCONAZOLE
🧪 Phase II
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🧪 Phase II
Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1571863
Name ISOCONAZOLE
Phase Phase II
Structure Type MOL
InChI Key MPIPASJGOJYODL-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Isoconazol Isoconazole Isoconazole nitrate Miconazole 2,6-isomer R 15,454 R-15,454 R-15,454 [AS NITRATE SALT] R-15454 R-15454 FREE BASE R15454 FREE BASE Travogyn
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
11
Known Names

Molecular Properties

416.1
MW (Da)
6.45
ALogP
3
HBA
0
HBD
27.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Racemic

Flags

Natural Product
USAN Stem -conazole
USAN Year 1973

Extended Properties

Molecular Formula C18H14Cl4N2O
MW 416.13
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.98

ATC Classification

D01AC05
isoconazole
Level 1: DERMATOLOGICALS
Level 2: ANTIFUNGALS FOR DERMATOLOGICAL USE
G01AF07
isoconazole
Level 1: GENITO URINARY SYSTEM AND SEX HORMONES
Level 2: GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS

Activity Summary

IC50 9 meas. best 6.05
Ki 1 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 Ki 6.21 6.21 610.0 1
Unchecked
CHEMBL612545
 IC50 6.05 5.6688 886.1 8
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steroid 17-alpha-hydroxylase/17,20 lyase Ki = 610.0 nM 6.21 In vitro inhibition of human Cytochrome P450 17A1 activity 12773039
Unchecked IC50 = 886.1 nM 6.05 PubChem BioAssay. SNU-C1 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 1398.4 nM 5.85 PubChem BioAssay. GSK3B-pretreated HCT116 viability from Cell TiterGlo-IC50. (... -
Unchecked IC50 = 1593.9 nM 5.8 PubChem BioAssay. HCT116 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 1816.8 nM 5.74 PubChem BioAssay. Colo320 viability from Cell TiterGlo-IC50. (Class of assay: ... -
Unchecked IC50 = 2355.4 nM 5.63 PubChem BioAssay. DLD-1 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 2601.1 nM 5.58 PubChem BioAssay. SW480 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 4010.7 nM 5.4 PubChem BioAssay. RKO viability from Cell TiterGlo-IC50. (Class of assay: conf... -
Unchecked IC50 = 5003.2 nM 5.3 PubChem BioAssay. HT-29 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Indoleamine 2,3-dioxygenase 1 IC50 = 23000.0 nM 4.64 Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 6... 25036789

Literature References

PubMed DOI Target Context # Activities
25036789 10.1016/j.ejmech.2014.06.078 Indoleamine 2,3-dioxygenase 1 4
- 10.6019/CHEMBL4651402 SARS-CoV-2 4
37468498 10.1038/s41467-023-40064-9 Nuclear receptor subfamily 1 group I member 2 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 2
37468498 10.1038/s41467-023-40064-9 Beta-2 adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Beta-1 adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 2
37468498 10.1038/s41467-023-40064-9 Androgen receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 2
37468498 10.1038/s41467-023-40064-9 Cannabinoid receptor 1 2
37468498 10.1038/s41467-023-40064-9 Voltage-gated inwardly rectifying potassium channel KCNH2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1

Data from ChEMBL 36 via Core Engine