Compound Detail

CHEMBL401772

3-DEAZATHIAMINE

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Cc1ncc(Cc2csc(CCO)c2C)c(N)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL401772
Name	3-DEAZATHIAMINE
Phase	Preclinical
Structure Type	MOL
InChI Key	HLBXMICRXICHJQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

263.4

MW (Da)

1.86

ALogP

HBA

HBD

72.0

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 4 meas. best 8.37

IC50 3 meas. best 5.44

Ki 2 meas. best 7.75

EC50 1 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thiamine transporter ThiT CHEMBL4295631	Kd	8.37	8.37	4.2	1
Unchecked CHEMBL612545	Kd	8.37	8.37	4.2	1
Transketolase CHEMBL4983	Kd	7.92	6.335	12.0	2
Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial CHEMBL3774302	Ki	7.75	7.75	18.0	1
Transketolase CHEMBL4983	EC50	5.92	5.92	1200.0	1
Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial CHEMBL3774302	IC50	5.44	5.44	3600.0	1
Unchecked CHEMBL612545	Ki	4.12	4.12	76000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Kd	=	4.23	nM	8.37	Binding affinity to His8-tagged Lactococcus lactis ThiT expressed in Lactococcus...	-
Thiamine transporter ThiT	Kd	=	4.23	nM	8.37	Binding affinity to wild-type Lactococcus lactis MG1363 N-terminal His8-tagged T...	30108823
Transketolase	Kd	=	12.0	nM	7.92	Inhibition of apo-transketolase by coupled TPPK/Apo-TK enzymatic assay	18182286
Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial	Ki	=	18.0	nM	7.75	Binding affinity to porcine PDHc E1-subunit assessed as inhibition constant incu...	38036274
Transketolase	EC50	=	1200.0	nM	5.92	Inhibition of transketolase in human HCT116 cells	18182286
Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial	IC50	=	3600.0	nM	5.44	Inhibition of porcine PDHc E1-subunit incubated for 30 mins followed by pyruvate...	38036274
Transketolase	Kd	=	18000.0	nM	4.75	Inhibition of apo-transketolase	18182286
Unchecked	Ki	=	76000.0	nM	4.12	Competitive inhibition of Mycobacterium tuberculosis 2-hydroxy-3-oxoadipate synt...	20943392

PubMed	DOI	Target Context	# Activities
18182286	10.1016/j.bmcl.2007.11.098	Transketolase	3
38036274	10.1016/j.bmcl.2023.129571	Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial	3
20943392	10.1016/j.bmcl.2010.09.053	Unchecked	2
18182286	10.1016/j.bmcl.2007.11.098	Thiamine pyrophosphokinase 1	1
25210872	10.1021/jm5010978	1-deoxy-D-xylulose-5-phosphate synthase	1
-	10.1039/C6MD00022C	Unchecked	1
30108823	10.1039/C7MD00079K	Thiamine transporter ThiT	1

Data from ChEMBL 36 via Core Engine