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Compound Detail

CHEMBL83668

TOLNAFTATE
🧪 Phase III
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🧪 Phase III
Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL83668
Name TOLNAFTATE
Phase Phase III
Structure Type MOL
InChI Key FUSNMLFNXJSCDI-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Mycil NSC-233648 SCH 10144 SCH-10144 Separin Timoped Tinaderm Tinaderm plus Tineafax Tolnaftate Tolnaftato
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
11
Known Names
5
Indications

Molecular Properties

307.4
MW (Da)
4.95
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Year 1963

Extended Properties

Molecular Formula C19H17NOS
MW 307.42
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.14

Indications

Infections Pruritus Tinea Tinea Pedis Eczema

ATC Classification

D01AE18
tolnaftate
Level 1: DERMATOLOGICALS
Level 2: ANTIFUNGALS FOR DERMATOLOGICAL USE

Activity Summary

IC50 9 meas. best 5.7
Ki 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.89 5.89 1277.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 IC50 5.7 5.7 2007.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.52 5.52 3000.0 1
Leishmania donovani
CHEMBL367
 IC50 5.36 4.83 4330.0 2
Plasmodium falciparum
CHEMBL364
 IC50 4.72 4.72 18990.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.7 4.7 19970.0 1
Lanosterol 14-alpha demethylase
CHEMBL3849
 IC50 4.3 4.3 50000.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.16 4.16 69290.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.07 4.07 84580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 1277.0 nM 5.89 DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: ... -
5-hydroxytryptamine receptor 2B IC50 = 2007.0 nM 5.7 DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: ... -
Cytochrome P450 2C19 IC50 = 3000.0 nM 5.52 DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) -
Leishmania donovani IC50 = 4330.0 nM 5.36 DNDI: Leish (axenic) in Vitro, 72 hour -
Plasmodium falciparum IC50 = 18990.0 nM 4.72 DNDI: Malaria in Vitro, 72 hour -
Trypanosoma cruzi IC50 = 19970.0 nM 4.7 DNDI: Chagas in Vitro, 96 hour -
Lanosterol 14-alpha demethylase IC50 = 50000.0 nM 4.3 Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase as... 17194716
Leishmania donovani IC50 = 50100.0 nM 4.3 DNDI: Leish (macro) in Vitro, 96 hour -
Trypanosoma brucei rhodesiense IC50 = 69290.0 nM 4.16 DNDI: HAT in Vitro, 72 hour -
NON-PROTEIN TARGET IC50 = 84580.0 nM 4.07 DNDI: Cytotoxicity in Vitro, 72 hour, in rat skeletal myoblast cells -

Literature References

PubMed DOI Target Context # Activities
23073993 10.1002/ps.3408 Oculimacula yallundae 6
- 10.1584/jpestics.26.136 Squalene epoxidase ERG1 5
17620378 10.1128/aac.00654-07 Colletotrichum graminicola 4
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 3
37468498 10.1038/s41467-023-40064-9 Nuclear receptor subfamily 1 group I member 2 3
- 10.1584/jpestics.26.136 Botrytis cinerea 3
- 10.1584/jpestics.26.136 Trichophyton mentagrophytes 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Mu-type opioid receptor 2
- 10.6019/CHEMBL3392926 Leishmania donovani 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL3392926 NON-PROTEIN TARGET 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 2
22460034 10.1016/j.bmcl.2012.03.006 Saccharomyces cerevisiae 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
10956200 10.1021/jm0000822 No relevant target 2

Data from ChEMBL 36 via Core Engine