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Compound Detail

CHEMBL370438

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CN1C(=O)N[C@H](Cc2c[nH]c3c(Cl)cccc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL370438
Phase Preclinical
Structure Type MOL
InChI Key WIKGAEMMNQTUGL-SNVBAGLBSA-N
2
Targets
8
Activities
2
Assay Types
1
PK Parameters
14
Publications
0
Known Names

Molecular Properties

277.7
MW (Da)
1.91
ALogP
2
HBA
2
HBD
65.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12ClN3O2
MW 277.71
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.25

Activity Summary

EC50 4 meas. best 7.75
IC50 4 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 EC50 7.75 7.75 18.0 1
Jurkat
CHEMBL397
 EC50 7.3 7.0933 50.0 3
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 IC50 6.7 6.475 200.0 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-interacting serine/threonine-protein kinase 1 EC50 = 18.0 nM 7.75 Inhibition of endogenous RIP1 autophosphorylation in human Jurkat cells 18408713
Jurkat EC50 = 50.0 nM 7.3 Effective concentration required for inhibition of necroptosis in FADD deficient... 16153840
Jurkat EC50 = 50.0 nM 7.3 Inhibition of cellular necroptosis in TNFalpha treated FADD deficient human Jurk... 18408713
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 200.0 nM 6.7 Inhibition of human RIP1 (1 to 375 residues) after 4 hrs by ADP-Glo reagent base... 26854747
Jurkat EC50 = 210.0 nM 6.68 Inhibition of TNF alpha-induced necroptosis in FADD-deficient variant human Jurk... 17361994
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 320.0 nM 6.5 Inhibition of human RIP1 in human U937 cells assessed as inhibition of TNF/zVAD.... 26854747
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 320.0 nM 6.5 Inhibition of RIPK1 kinase domain (unknown origin) (1 to 312 domain) incubated f... 36346971
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 630.0 nM 6.2 Binding affinity to human RIP1 (1 to 375 residues) preincubated for 10 mins meas... 26854747

Literature References

PubMed DOI Target Context # Activities
26854747 10.1021/acs.jmedchem.5b01898 Receptor-interacting serine/threonine-protein kinase 1 6
17361994 10.1021/jm061016o L929 2
17964153 10.1016/j.bmcl.2007.10.024 L929 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
16153840 10.1016/j.bmcl.2005.07.077 Jurkat 1
17361994 10.1021/jm061016o Jurkat 1
17964153 10.1016/j.bmcl.2007.10.024 Jurkat 1
17964153 10.1016/j.bmcl.2007.10.024 Fibroblast 1
18408713 10.1038/nchembio.83 Receptor-interacting serine/threonine-protein kinase 1 1
18408713 10.1038/nchembio.83 Jurkat 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
36346971 10.1021/acs.jmedchem.2c01518 Receptor-interacting serine/threonine-protein kinase 1 1

Data from ChEMBL 36 via Core Engine