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Compound Detail

CHEMBL625

THIABENDAZOLE
💊 Approved Drug
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💊 Approved Drug
c1ccc2[nH]c(-c3cscn3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL625
Name THIABENDAZOLE
Phase Approved
Structure Type MOL
InChI Key WJCNZQLZVWNLKY-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

E233 Lombristop Mintezol Minzolum MK-360 Nemapan NSC-525040 NSC-90507 Omnizole Pitrizet Thiabendazole Thiabenzole +2 more
11
Targets
24
Activities
4
Assay Types
0
PK Parameters
20
Publications
14
Known Names
1
Indications
2
Mechanisms

Molecular Properties

201.2
MW (Da)
2.69
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1967
Availability Discontinued
Chirality Achiral

Routes of Administration

Oral

Flags

Natural Product
USAN Stem -bendazole
USAN Year 1962

Extended Properties

Molecular Formula C10H7N3S
MW 201.25
Aromatic Rings 3
Heavy Atoms 14
NP-Likeness -1.73

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Tubulin inhibitor INHIBITOR Tubulin ✓ ✓
Tubulin inhibitor INHIBITOR Tubulin ✓ ✓

Indications

Helminthiasis

ATC Classification

D01AC06
tiabendazole
Level 1: DERMATOLOGICALS
Level 2: ANTIFUNGALS FOR DERMATOLOGICAL USE
P02CA02
tiabendazole
Level 1: ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
Level 2: ANTHELMINTICS

Activity Summary

EC50 13 meas. best 6.45
IC50 8 meas. best 6.44
Ki 2 meas. best 6.4
Kd 1 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.45 5.5738 352.0 8
Histone deacetylase 6
CHEMBL1865
 IC50 6.44 6.44 362.9 1
Unchecked
CHEMBL612545
 Ki 6.4 6.4 400.0 1
Methionine aminopeptidase
CHEMBL3423
 IC50 6.33 6.33 472.0 1
Unchecked
CHEMBL612545
 IC50 6.33 6.33 470.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 6.1 6.1 800.0 1
Methionine aminopeptidase 1
CHEMBL2474
 EC50 5.47 5.47 3400.0 1
Fusarium solani
CHEMBL612506
 EC50 4.9 4.9 12530.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 4.84 4.84 14600.0 1
Unchecked
CHEMBL612545
 EC50 4.84 4.785 14325.0 2
H4
CHEMBL1075452
 EC50 4.62 4.62 23726.0 1
Methionine aminopeptidase 2
CHEMBL3922
 IC50 4.35 4.35 44700.0 1
Methionine aminopeptidase 1
CHEMBL2474
 IC50 4.32 4.32 47800.0 1
Peptidyl-prolyl cis-trans isomerase FKBP1A
CHEMBL1902
 Kd 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 352.0 nM 6.45 Effective concentration (anti-HIV activity) required to reduce HIV-1 induced cyt... 12431069
Histone deacetylase 6 IC50 = 362.9 nM 6.44 Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi... -
Unchecked Ki = 400.0 nM 6.4 Inhibition of Escherichia coli methionine aminopeptidase 23634668
Unchecked IC50 = 470.0 nM 6.33 Inhibition of Escherichia coli MetAP 20621724
Methionine aminopeptidase IC50 = 472.0 nM 6.33 Inhibition of Co2+ loaded MetAP expressed in Escherichia coli 16420038
Cytochrome P450 1A2 IC50 = 800.0 nM 6.1 DRUGMATRIX: CYP450, 1A2 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) -
Human immunodeficiency virus 1 EC50 = 1100.0 nM 5.96 Effective concentration (anti-HIV activity) required to reduce HIV-1 induced cyt... 12431069
Human immunodeficiency virus 1 EC50 = 1390.0 nM 5.86 Anti-HIV-1 activity against mutant HIV-1 strain (HIV-1IIIB) in CEM cells 12431069
Human immunodeficiency virus 1 EC50 = 1730.0 nM 5.76 Anti-HIV-1 activity against mutant HIV-1 strain (138Glu-Lys) in CEM cells 12431069
Human immunodeficiency virus 1 EC50 = 3120.0 nM 5.51 Anti-HIV-1 activity against mutant HIV-1 strain (100Leu-Ile) in CEM cells 12431069
Methionine aminopeptidase 1 EC50 = 3400.0 nM 5.47 Inhibition of human methionine aminopeptidase 1 in presence of Co2+ 23634668
Human immunodeficiency virus 1 EC50 = 4160.0 nM 5.38 Anti-HIV-1 activity against mutant HIV-1 strain(188 Tyr-His) in CEM cells 12431069
Fusarium solani EC50 = 12530.0 nM 4.9 Antifungal activity against Fusarium solani incubated for 72 hrs 34954591
Human immunodeficiency virus 1 EC50 = 13800.0 nM 4.86 Anti-HIV-1 activity against mutant HIV-1 strain(181 Tyr-Cys) in CEM cells 12431069
Unchecked EC50 = 14325.0 nM 4.84 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Acti... -
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 14600.0 nM 4.84 HIV-1 reverse transcriptase (RT) activity using Poly (rC)/oligo (dG) as template... 12431069
Human immunodeficiency virus 1 EC50 = 15600.0 nM 4.81 Anti-HIV-1 activity against mutant HIV-1 strain (103Lys-Asn) in CEM cells 12431069
Unchecked EC50 = 18728.0 nM 4.73 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
H4 EC50 = 23726.0 nM 4.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Methionine aminopeptidase 2 IC50 = 44700.0 nM 4.35 Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells 20621724

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885881 Rattus norvegicus 464
- 10.5281/zenodo.13943903 ADMET 89
18973341 10.1021/jf802295m Penicillium digitatum 63
31158845 10.1038/s41586-019-1291-3 ADMET 60
18973341 10.1021/jf802295m Fruit 32
23634668 10.1021/jm400227z Methionine aminopeptidase 1 14
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
21077124 10.1002/ps.2050 Fusarium graminearum 11
12431069 10.1021/jm020977+ Human immunodeficiency virus 1 11
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
19243099 10.1021/jf803666s Unchecked 8
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
- 10.1016/j.cropro.2005.11.008 Rhizoctonia solani 6
7310824 10.1021/jm00144a022 Mus musculus 5
4032426 10.1021/jm00147a019 Mus musculus 5
18973341 10.1021/jf802295m Fruit surface 5
18973341 10.1021/jf802295m Cuticular wax 5
7120286 10.1021/jm00350a017 Heligmosomoides polygyrus 5
18973341 10.1021/jf802295m inner fruit 5
16165359 10.1016/j.bmcl.2005.07.044 Haemonchus contortus 4

Data from ChEMBL 36 via Core Engine