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Compound Detail

CHEMBL568150

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O=C1NC(=O)/C(=C/c2ccc3nccnc3c2)S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL568150
Phase Preclinical
Structure Type MOL
InChI Key SQWZFLMPDUSYGV-POHAHGRESA-N
13
Targets
23
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

257.3
MW (Da)
1.95
ALogP
5
HBA
1
HBD
72.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H7N3O2S
MW 257.27
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.37

Activity Summary

IC50 23 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.1 8.09 8.0 5
Casein kinase II
CHEMBL2095191
 IC50 7.7 7.7 20.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.52 6.66 30.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.22 7.22 60.0 2
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.16 7.16 70.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 7.1 7.1 80.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 7.0 7.0 100.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.57 6.07 270.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.52 6.52 300.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.5 6.5 320.0 1
CDGSH iron-sulfur domain-containing protein 1
CHEMBL1795168
 IC50 5.49 5.49 3260.0 1
RAW264.7
CHEMBL612557
 IC50 5.28 5.28 5310.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.89 4.89 13000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 8.0 nM 8.1 Inhibition of human recombinant N-terminal GST-tagged PI3K-gamma (39 to 1102 res... 26896709
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 8.0 nM 8.1 Inhibition of PI3Kgamma (unknown origin) 30530193
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 8.0 nM 8.1 Inhibition of human recombinant PI3Kgamma using phosphatidylinositol as substrat... 36462440
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 8.0 nM 8.1 Inhibition of PI3Kgamma (unknown origin) by lipid kinase assay -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 9.0 nM 8.05 Inhibition of human recombinant GST-tagged PI3Kgamma incubated for 180 mins usin... 25890697
Casein kinase II IC50 = 20.0 nM 7.7 Inhibition of CK2 (unknown origin) using RRRDDDSDDD-NH2 as susbtrate incubated f... 26896709
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 30.0 nM 7.52 Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain e... 26896709
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 60.0 nM 7.22 Inhibition of PI3Kalpha (unknown origin) by lipid kinase assay -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 60.0 nM 7.22 Inhibition of PI3Kalpha (unknown origin) 30530193
Dual specificity protein kinase CLK1 IC50 = 70.0 nM 7.16 Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 res... 26896709
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 80.0 nM 7.1 Inhibition of full length recombinant human GST-tagged DYRK1B expressed in insec... 26896709
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 100.0 nM 7.0 Inhibition of recombinant human N-terminal GST-tagged DYRK2 expressed in Escheri... 26896709
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 270.0 nM 6.57 Inhibition of PI3Kbeta (unknown origin) by lipid kinase assay -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 300.0 nM 6.52 Inhibition of PI3Kdelta (unknown origin) by lipid kinase assay -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 300.0 nM 6.52 Inhibition of PI3Kdelta (unknown origin) 30530193
NON-PROTEIN TARGET IC50 = 320.0 nM 6.5 Growth inhibition of human U87MG cells after 4 days by MTT assay 26896709
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 1600.0 nM 5.8 Inhibition of tetracycline-inducible EGFP-DYRK1A (unknown origin) expressed in H... 26896709
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 2700.0 nM 5.57 Inhibition of PI3Kbeta (unknown origin) 30530193
CDGSH iron-sulfur domain-containing protein 1 IC50 = 3260.0 nM 5.49 Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged ... 21782425
RAW264.7 IC50 = 5310.0 nM 5.28 Inhibition of MCP1-induced chemotaxis in mouse RAW264.7 cells 19904929

Literature References

PubMed DOI Target Context # Activities
22209415 10.1016/j.ejmech.2011.12.023 NON-PROTEIN TARGET 4
22209415 10.1016/j.ejmech.2011.12.023 C6 4
19748269 10.1016/j.bmcl.2009.08.087 Unchecked 3
22209415 10.1016/j.ejmech.2011.12.023 Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1) 2
26896709 10.1016/j.ejmech.2016.02.017 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL5096127 Schistosoma mansoni 2
19904929 10.1021/jm901183d RAW264.7 2
22209415 10.1016/j.ejmech.2011.12.023 Unchecked 2
19904929 10.1021/jm901183d Mus musculus 2
21782425 10.1016/j.bmcl.2011.06.111 CDGSH iron-sulfur domain-containing protein 1 1
21742494 10.1016/j.bmcl.2011.06.060 Amine oxidase [flavin-containing] A 1
22924688 10.1021/jm300847w Mus musculus 1
- 10.1039/C2MD20044A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
- 10.1039/C2MD20044A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
- 10.1039/C2MD20044A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
- 10.1039/C2MD20044A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
21742494 10.1016/j.bmcl.2011.06.060 Amine oxidase [flavin-containing] B 1
26896709 10.1016/j.ejmech.2016.02.017 Dual specificity protein kinase CLK1 1
26896709 10.1016/j.ejmech.2016.02.017 Casein kinase II 1

Data from ChEMBL 36 via Core Engine