Compound Detail

CHEMBL3775393

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O=C1NC(=S)S/C1=C\c1ccc2ncsc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3775393
Phase	Preclinical
Structure Type	MOL
InChI Key	TWNKLQGDXMYCCB-WTKPLQERSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

278.4

MW (Da)

2.79

ALogP

HBA

HBD

42.0

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C11H6N2OS3
MW	278.38
Aromatic Rings	2
Heavy Atoms	17
NP-Likeness	-2.06

Activity Summary

IC50 13 meas. best 8.66

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	8.66	8.66	2.2	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	8.64	8.64	2.3	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.91	7.91	12.4	1
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	7.5	7.5	31.8	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.4	6.54	40.0	2
Casein kinase II CHEMBL2095191	IC50	7.22	7.22	60.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	7.16	7.16	70.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.0	7.0	100.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.7	6.7	200.0	1
Serine/threonine-protein kinase haspin CHEMBL1075163	IC50	6.59	6.59	255.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.25	6.25	560.0	1
Protein kinase C beta type CHEMBL3045	IC50	5.04	5.04	9200.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	1.683	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	2.2	nM	8.66	Inhibition of PI3K p110alpha (unknown origin)	26896709
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	2.3	nM	8.64	Inhibition of PI3K p110gamma (unknown origin)	26896709
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	12.4	nM	7.91	Inhibition of PI3K p110delta (unknown origin)	26896709
Dual specificity protein kinase CLK4	IC50	=	31.8	nM	7.5	Inhibition of full length recombinant human GST-tagged CLK4 expressed in baculov...	26896709
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	40.0	nM	7.4	Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain e...	26896709
Casein kinase II	IC50	=	60.0	nM	7.22	Inhibition of CK2 (unknown origin) using RRRDDDSDDD-NH2 as susbtrate incubated f...	26896709
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	70.0	nM	7.16	Inhibition of full length recombinant human GST-tagged DYRK1B expressed in insec...	26896709
Dual specificity protein kinase CLK1	IC50	=	100.0	nM	7.0	Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 res...	26896709
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	200.0	nM	6.7	Inhibition of recombinant human N-terminal GST-tagged DYRK2 expressed in Escheri...	26896709
Serine/threonine-protein kinase haspin	IC50	=	255.0	nM	6.59	Inhibition of Haspin (unknown origin)	26896709
NON-PROTEIN TARGET	IC50	=	560.0	nM	6.25	Growth inhibition of human U87MG cells after 4 days by MTT assay	26896709
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	2100.0	nM	5.68	Inhibition of tetracycline-inducible EGFP-DYRK1A (unknown origin) expressed in H...	26896709
Protein kinase C beta type	IC50	=	9200.0	nM	5.04	Inhibition of PKCbeta (unknown origin) incubated for 15 mins in presence of [gam...	26896709

Literature References

PubMed	DOI	Target Context	# Activities
26896709	10.1016/j.ejmech.2016.02.017	Myosin light chain kinase 2, skeletal/cardiac muscle	2
26896709	10.1016/j.ejmech.2016.02.017	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	2
26896709	10.1016/j.ejmech.2016.02.017	Dual specificity protein kinase CLK4	2
26896709	10.1016/j.ejmech.2016.02.017	Serine/threonine-protein kinase haspin	2
26896709	10.1016/j.ejmech.2016.02.017	Epidermal growth factor receptor	2
26896709	10.1016/j.ejmech.2016.02.017	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	2
26896709	10.1016/j.ejmech.2016.02.017	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	2
26896709	10.1016/j.ejmech.2016.02.017	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	2
26896709	10.1016/j.ejmech.2016.02.017	Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	1
26896709	10.1016/j.ejmech.2016.02.017	Plasma	1
26896709	10.1016/j.ejmech.2016.02.017	Dual specificity tyrosine-phosphorylation-regulated kinase 3	1
26896709	10.1016/j.ejmech.2016.02.017	Cyclin-dependent kinase 5/CDK5 activator 1	1
26896709	10.1016/j.ejmech.2016.02.017	Dual specificity protein kinase CLK3	1
26896709	10.1016/j.ejmech.2016.02.017	Dual specificity protein kinase CLK2	1
26896709	10.1016/j.ejmech.2016.02.017	Serine/threonine-protein kinase pim-1	1
26896709	10.1016/j.ejmech.2016.02.017	Serine/threonine-protein kinase 17A	1
26896709	10.1016/j.ejmech.2016.02.017	Protein kinase C beta type	1
26896709	10.1016/j.ejmech.2016.02.017	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
26896709	10.1016/j.ejmech.2016.02.017	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
26896709	10.1016/j.ejmech.2016.02.017	Casein kinase II	1

Data from ChEMBL 36 via Core Engine