Compound Detail

CHEMBL120563

THIRAM

🧪 Phase II

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🧪 Phase II

CN(C)C(=S)SSC(=S)N(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL120563
Name	THIRAM
Phase	Phase II
Structure Type	MOL
InChI Key	KUAZQDVKQLNFPE-UHFFFAOYSA-N

Known Names

NSC-1771 NSC-49512 NSC-59637 NSC-622696 Rezifilm SQ 1489 SQ-1489 Thiram Thirame Tiramo

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

240.4

MW (Da)

2.06

ALogP

HBA

HBD

6.5

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

USAN Year

1962

Extended Properties

Molecular Formula	C6H12N2S4
MW	240.44
Aromatic Rings	0
Heavy Atoms	12
NP-Likeness	-0.64

Indications

Ectoparasitic Infestations

ATC Classification

P03AA05

thiram

Level 1: ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS

Level 2: ECTOPARASITICIDES, INCL. SCABICIDES, INSECTICIDES AND REPELLENTS

Activity Summary

IC50 24 meas. best 7.7

EC50 2 meas. best 6.97

Kd 2 meas. best 4.46

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aldehyde dehydrogenase 1A1 CHEMBL3577	IC50	7.7	7.7	20.0	1
Replicase polyprotein 1ab CHEMBL4523582	IC50	7.3	7.3	50.0	1
Unchecked CHEMBL612545	EC50	6.97	6.97	106.0	1
Lysyl oxidase homolog 3 CHEMBL4105989	IC50	6.96	6.96	110.0	1
Lysyl oxidase homolog 2 CHEMBL3714029	IC50	6.77	6.77	170.0	1
E3 ubiquitin-protein ligase Mdm2 CHEMBL5023	EC50	6.75	6.75	180.0	1
Lysyl oxidase homolog 4 CHEMBL4295926	IC50	6.75	6.75	180.0	1
Unchecked CHEMBL612545	IC50	6.65	6.65	223.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	6.65	6.65	223.0	1
Aldehyde dehydrogenase, mitochondrial CHEMBL1935	IC50	6.5	6.5	320.0	1
Histone-lysine N-methyltransferase EHMT2 CHEMBL6032	IC50	6.26	6.26	550.0	1
Monoglyceride lipase CHEMBL4191	IC50	6.01	6.01	977.2	1
Protein-lysine 6-oxidase CHEMBL2249	IC50	5.98	5.98	1040.0	1
Histone-lysine N-methyltransferase EHMT1 CHEMBL6031	IC50	5.96	5.96	1100.0	1
Fusarium verticillioides CHEMBL613823	IC50	5.77	5.77	1700.0	1
Fructose-1,6-bisphosphatase 1 CHEMBL3975	IC50	5.64	5.64	2290.0	1
Phytophthora litchii CHEMBL4296591	IC50	5.34	5.34	4600.0	1
Gamma-butyrobetaine dioxygenase CHEMBL2163175	IC50	5.24	4.782	5800.0	5
Gamma-butyrobetaine dioxygenase CHEMBL2163175	Kd	4.46	4.345	35000.0	2
Fatty-acid amide hydrolase 1 CHEMBL2243	IC50	4.35	4.35	44668.4	1
Bifunctional protein GlmU CHEMBL1293297	IC50	4.05	4.05	89320.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aldehyde dehydrogenase 1A1	IC50	=	20.0	nM	7.7	Inhibition of ALDH1A1 (unknown origin)	33744437
Replicase polyprotein 1ab	IC50	=	50.0	nM	7.3	SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ...	-
Unchecked	EC50	=	106.0	nM	6.97	PubChem BioAssay. Leishmania major promastigote EC50 determinations. (Class of...	-
Lysyl oxidase homolog 3	IC50	=	110.0	nM	6.96	Inhibition of recombinant human LOXL3 expressed in CHO cells using diaminopentan...	30098867
Lysyl oxidase homolog 2	IC50	=	170.0	nM	6.77	Inhibition of recombinant LOXL2 (unknown origin) expressed in NS0 cells using di...	30098867
E3 ubiquitin-protein ligase Mdm2	EC50	=	180.0	nM	6.75	PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [R...	-
Lysyl oxidase homolog 4	IC50	=	180.0	nM	6.75	Inhibition of recombinant human LOXL4 expressed in baculovirus infected insect c...	30098867
Unchecked	IC50	=	223.0	nM	6.65	PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening...	-
Tyrosine-protein kinase JAK2	IC50	=	223.0	nM	6.65	PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2...	-
Aldehyde dehydrogenase, mitochondrial	IC50	=	320.0	nM	6.5	Inhibition of ALDH2 (unknown origin)	33744437
Histone-lysine N-methyltransferase EHMT2	IC50	=	550.0	nM	6.26	Inhibition of wild type recombinant human histone lysine methyltransferase G9a (...	29519735
Monoglyceride lipase	IC50	=	977.24	nM	6.01	Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid ...	19883085
Protein-lysine 6-oxidase	IC50	=	1040.0	nM	5.98	Inhibition of recombinant human LOX expressed in HEK293 cells using diaminopenta...	30098867
Histone-lysine N-methyltransferase EHMT1	IC50	=	1100.0	nM	5.96	Inhibition of wild type recombinant human histone lysine methyltransferase GLP (...	29519735
Fusarium verticillioides	IC50	=	1700.0	nM	5.77	Antifungal activity against Fusarium verticillioides after 8 hrs by conidial ger...	28749671
Fructose-1,6-bisphosphatase 1	IC50	=	2290.0	nM	5.64	Inhibition of wild-type full-length human liver FBPase expressed in Escherichia ...	32711108
Phytophthora litchii	IC50	=	4600.0	nM	5.34	Antifungal activity against Peronophythora litchii after 8 hrs by conidial germi...	28749671
Gamma-butyrobetaine dioxygenase	IC50	=	5800.0	nM	5.24	Inhibition of human BBOX pre-incubated for 25 mins using TBS-protected fluoresce...	25266780
Gamma-butyrobetaine dioxygenase	IC50	=	7900.0	nM	5.1	Inhibition of human BBOX pre-incubated for 20 mins using TBS-protected fluoresce...	25266780
Gamma-butyrobetaine dioxygenase	IC50	=	14000.0	nM	4.85	Inhibition of human BBOX pre-incubated for 15 mins using TBS-protected fluoresce...	25266780

Literature References

PubMed	DOI	Target Context	# Activities
25266780	10.1016/j.bmcl.2014.09.035	Gamma-butyrobetaine dioxygenase	10
27084496	10.1016/j.ejmech.2016.03.012	Trichomonas vaginalis	7
29519735	10.1016/j.bmcl.2018.02.043	Histone-lysine N-methyltransferase EHMT2	4
29519735	10.1016/j.bmcl.2018.02.043	Histone-lysine N-methyltransferase EHMT1	4
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	4
27084496	10.1016/j.ejmech.2016.03.012	Unchecked	3
-	10.1016/j.cropro.2011.05.017	Plurivorosphaerella nawae	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
30098867	10.1016/j.bmcl.2018.07.001	Protein-lysine 6-oxidase	2
30098867	10.1016/j.bmcl.2018.07.001	Lysyl oxidase homolog 4	2
8809151	10.1021/jm960375o	Human immunodeficiency virus 1	2
30098867	10.1016/j.bmcl.2018.07.001	Lysyl oxidase homolog 2	2
30098867	10.1016/j.bmcl.2018.07.001	Lysyl oxidase homolog 3	2
19883085	10.1021/jm901323s	Monoglyceride lipase	2
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B3	1
-	10.1016/j.cropro.2009.07.017	Rhizoctonia solani	1
20041703	10.1021/jf903665f	Sclerotinia sclerotiorum	1
20041703	10.1021/jf903665f	Phomopsis asparagi	1
20041703	10.1021/jf903665f	Pyricularia oryzae	1

Data from ChEMBL 36 via Core Engine