Details of the Drug

General Information of Drug (ID: DMP4HR2)

Drug Name

TG003

Synonyms

Clk inhibitor; TG 003; TG-003

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

249.33

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H15NO2S
IUPAC Name: (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
Canonical SMILES: CCN\\1C2=C(C=CC(=C2)OC)S/C1=C\\C(=O)C
InChI: InChI=1S/C13H15NO2S/c1-4-14-11-8-10(16-3)5-6-12(11)17-13(14)7-9(2)15/h5-8H,4H2,1-3H3/b13-7-
InChIKey: BGVLELSCIHASRV-QPEQYQDCSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
CDC-like kinase 1 (CLK1)	TTE6YDG	CLK1_HUMAN	Inhibitor	[2]
CDC-like kinase 2 (CLK2)	TT85TPS	CLK2_HUMAN	Inhibitor	[2]
Dual-specificity tyrosine-phosphorylation regulated kinase 1A (DYRK1A)	TTSBVFO	DYR1A_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5942).
2	A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases. Proc Natl Acad Sci U S A. 2007 Dec 18;104(51):20523-8.
3	Dual-specificity tyrosine phosphorylation-regulated kinase 1A (DYRK1A) inhibitors: a survey of recent patent literature.Expert Opin Ther Pat. 2017 Nov;27(11):1183-1199.