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Compound Detail

CHEMBL1547

THIAMINE ION
💊 Approved Drug
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💊 Approved Drug
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1547
Name THIAMINE ION
Phase Approved
Structure Type MOL
InChI Key JZRWCGZRTZMZEH-UHFFFAOYSA-N

Known Names

Thiamine ion
2
Targets
12
Activities
3
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

265.4
MW (Da)
0.61
ALogP
5
HBA
2
HBD
75.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1982
Availability Prescription
Chirality Achiral

Routes of Administration

Parenteral

Flags

Natural Product

Extended Properties

Molecular Formula C12H17N4OS+
MW 265.36
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.10

Activity Summary

Kd 8 meas. best 9.91
IC50 2 meas. best 4.9
Ki 2 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thiamine transporter ThiT
CHEMBL4295631
 Kd 9.91 7.72 0.1 7
Heat shock protein HSP 90-alpha
CHEMBL3880
 IC50 4.9 4.9 12500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thiamine transporter ThiT Kd = 0.122 nM 9.91 Binding affinity to wild-type Lactococcus lactis MG1363 N-terminal His8-tagged T... 30108823
Thiamine transporter ThiT Kd = 0.35 nM 9.46 Binding affinity to Lactococcus lactis MG1363 N-terminal His8-tagged ThiT Trp34A... 30108823
Thiamine transporter ThiT Kd = 2.21 nM 8.66 Binding affinity to Lactococcus lactis MG1363 N-terminal His8-tagged ThiT Glu84A... 30108823
Thiamine transporter ThiT Kd = 13.6 nM 7.87 Binding affinity to Lactococcus lactis MG1363 N-terminal His8-tagged ThiT His125... 30108823
Thiamine transporter ThiT Kd = 14.9 nM 7.83 Binding affinity to Lactococcus lactis MG1363 N-terminal His8-tagged ThiT His125... 30108823
Thiamine transporter ThiT Kd = 3650.0 nM 5.44 Binding affinity to Lactococcus lactis MG1363 N-terminal His8-tagged ThiT Glu84A... 30108823
Heat shock protein HSP 90-alpha IC50 = 12500.0 nM 4.9 Inhibition of recombinant Homo sapiens (human) Hsp90 alpha ATPase activity asses... -
Thiamine transporter ThiT Kd = 13600.0 nM 4.87 Binding affinity to Lactococcus lactis MG1363 N-terminal His8-tagged ThiT Glu84G... 30108823

Literature References

PubMed DOI Target Context # Activities
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
30108823 10.1039/C7MD00079K Thiamine transporter ThiT 8
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
20014752 10.1021/tx900326k Hepatotoxicity 3
28230985 10.1021/acs.jmedchem.6b01317 Solute carrier family 22 member 1 3
26948801 10.1016/j.drudis.2016.02.015 Homo sapiens 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2
12089365 10.1097/01.asn.0000019413.78751.46 Solute carrier family 22 member 2 2
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
30108823 10.1039/C7MD00079K Unchecked 2
- 10.1007/s00044-011-9557-9 Heat shock protein HSP 90-alpha 2
11160873 10.1124/mol.59.2.358 Organic cation/carnitine transporter 2 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1
12606755 10.1124/mol.63.3.489 Solute carrier family 22 member 1 1
20843939 10.1124/dmd.110.035113 Hepatotoxicity 1

Data from ChEMBL 36 via Core Engine