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Compound Detail

CHEMBL195008

NECROSTATIN
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CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL195008
Name NECROSTATIN
Phase Preclinical
Structure Type MOL
InChI Key TXUWMXQFNYDOEZ-UHFFFAOYSA-N
4
Targets
26
Activities
3
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

259.3
MW (Da)
1.43
ALogP
2
HBA
2
HBD
48.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H13N3OS
MW 259.33
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.15

Activity Summary

IC50 15 meas. best 7.02
EC50 6 meas. best 7.3
Ki 5 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 EC50 7.3 6.5 50.0 5
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 IC50 7.02 6.3483 95.5 6
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 6.96 4.6557 110.0 7
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 EC50 6.74 6.74 182.0 1
Molecular identity unknown
CHEMBL612546
 IC50 6.31 6.31 494.0 1
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 Ki 4.94 4.936 11400.0 5

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08333 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat EC50 = 50.0 nM 7.3 Inhibition of TNF-alpha-induced necroptosis in FADD-deficient human Jurkat T cel... 18467094
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 95.5 nM 7.02 Enzyme Immuno Assay: RIPK1 protein was over-expressed in HEK293 cell line, to wh... -
Indoleamine 2,3-dioxygenase 1 IC50 = 110.0 nM 6.96 Inhibition of recombinant human IDO using L-Trp as substrate incubated for 60 mi... 31622096
Receptor-interacting serine/threonine-protein kinase 1 EC50 = 182.0 nM 6.74 Inhibition of endogenous RIP1 autophosphorylation in human Jurkat cells 18408713
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 182.0 nM 6.74 Inhibition of recombinant human GST-fused RIPK1 (1 to 497 residues) expressed in... 28280261
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 268.0 nM 6.57 Inhibition of human recombinant RIPK1 using MBP as substrate preincubated for 15... 37494773
Jurkat EC50 = 490.0 nM 6.31 Effective concentration required for inhibition of necroptosis in FADD deficient... 16153840
Jurkat EC50 = 490.0 nM 6.31 Inhibition of cellular necroptosis in TNFalpha treated FADD deficient human Jurk... 18408713
Jurkat EC50 = 490.0 nM 6.31 Anti-necroptic activity in TNFalpha-induced human Jurkat cells assessed as cell ... 36724216
Molecular identity unknown IC50 = 494.0 nM 6.31 Inhibition of death receptor signaling mediated necroptotic cell death in human ... 16408008
Jurkat EC50 = 540.0 nM 6.27 Antiproliferative activity against human Jurkat cells assessed as reduction in c... 38199165
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 760.0 nM 6.12 Inhibition of recombinant GST-tagged RIP1 (unknown origin) after 4 hrs by ADP-Gl... 27992216
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 1139.0 nM 5.94 Inhibition of human RIPK1 incubated for 40 min in presence of ATP by ADP-Glo lum... 35228069
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 1980.0 nM 5.7 Inhibition of RIPK1 (unknown origin) 38199165
Indoleamine 2,3-dioxygenase 1 Ki = 11400.0 nM 4.94 Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-di... 23337802
Indoleamine 2,3-dioxygenase 1 Ki = 11400.0 nM 4.94 Inhibition of IDO1 (unknown origin) 26207924
Indoleamine 2,3-dioxygenase 1 Ki = 11400.0 nM 4.94 Inhibition of IDO1 (unknown origin) 28667875
Indoleamine 2,3-dioxygenase 1 Ki = 11600.0 nM 4.94 Inhibition of recombinant human IDO1 by colorimetric method 32055299
Indoleamine 2,3-dioxygenase 1 Ki = 12000.0 nM 4.92 Competitive inhibition of 6His-tagged human recombinant IDO expressed in Escheri... 25970480
Indoleamine 2,3-dioxygenase 1 IC50 = 12850.0 nM 4.89 Inhibition of recombinant human IDO1 expressed in COS1 cells by colorimetric met... 32055299

Literature References

PubMed DOI Target Context # Activities
16408008 10.1038/nchembio711 Jurkat 33
16408008 10.1038/nchembio711 Molecular identity unknown 33
16408008 10.1038/nchembio711 NIH3T3 7
29541357 10.1021/acsmedchemlett.7b00454 Jurkat 6
34256117 10.1016/j.bmcl.2021.128256 LLC-PK1 5
18408713 10.1038/nchembio.83 Receptor-interacting serine/threonine-protein kinase 1 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
27992216 10.1021/acs.jmedchem.6b01196 Mus musculus 3
34256117 10.1016/j.bmcl.2021.128256 Unchecked 3
18408713 10.1038/nchembio.83 Jurkat 3
35228069 10.1016/j.bmc.2022.116686 Receptor-interacting serine/threonine-protein kinase 1 3
18408713 10.1038/nchembio.83 Heat shock protein HSP90 2
18408713 10.1038/nchembio.83 Unchecked 2
16408008 10.1038/nchembio711 U-937 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
32055299 10.1039/C9MD00208A Indoleamine 2,3-dioxygenase 1 2
23337802 10.1016/j.bmc.2012.12.028 Indoleamine 2,3-dioxygenase 1 2
18467094 10.1016/j.bmcl.2008.04.048 L929 2
25459880 10.1016/j.molcel.2014.10.021 SVEC4-10 2
18467094 10.1016/j.bmcl.2008.04.048 Jurkat 2

Data from ChEMBL 36 via Core Engine