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Compound Detail

CHEMBL4092421

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CCC(C)(C)C(=O)N(O)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092421
Phase Preclinical
Structure Type MOL
InChI Key AVYVHIKSFXVDBG-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

221.3
MW (Da)
2.84
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H19NO2
MW 221.30
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.29

Activity Summary

EC50 2 meas. best 7.57
IC50 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 IC50 7.89 7.21 13.0 2
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL3784911
 EC50 7.57 7.57 27.0 1
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 EC50 7.55 7.55 28.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 22.0 % Mus musculus
F 100.0 % Mus musculus
T1/2 0.5917 hr Mus musculus
T1/2 2.133 hr Homo sapiens
T1/2 3.1 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 13.0 nM 7.89 Inhibition of RIP1 (unknown origin) using MBP as substrate preincubated for 15 m... 27992216
Receptor-interacting serine/threonine-protein kinase 1 EC50 = 27.0 nM 7.57 Inhibition of RIP1 in mouse L929 cells assessed as reduction in TNFalpha/z-VAD-F... 27992216
Receptor-interacting serine/threonine-protein kinase 1 EC50 = 28.0 nM 7.55 Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-... 27992216
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 298.0 nM 6.53 Inhibition of human RIPK1 incubated for 40 min in presence of ATP by ADP-Glo lum... 35228069

Literature References

PubMed DOI Target Context # Activities
27992216 10.1021/acs.jmedchem.6b01196 Mus musculus 23
27992216 10.1021/acs.jmedchem.6b01196 Receptor-interacting serine/threonine-protein kinase 1 7
27992216 10.1021/acs.jmedchem.6b01196 Liver 4
35228069 10.1016/j.bmc.2022.116686 Receptor-interacting serine/threonine-protein kinase 1 3
27992216 10.1021/acs.jmedchem.6b01196 ADMET 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
27992216 10.1021/acs.jmedchem.6b01196 Receptor-interacting serine/threonine-protein kinase 3 2
27992216 10.1021/acs.jmedchem.6b01196 Unchecked 1
27992216 10.1021/acs.jmedchem.6b01196 Cytochrome P450 1A2 1
27992216 10.1021/acs.jmedchem.6b01196 Cytochrome P450 2C19 1
27992216 10.1021/acs.jmedchem.6b01196 Cytochrome P450 2C9 1
27992216 10.1021/acs.jmedchem.6b01196 Cytochrome P450 2D6 1
27992216 10.1021/acs.jmedchem.6b01196 Cytochrome P450 3A4 1
27992216 10.1021/acs.jmedchem.6b01196 Brain 1
27992216 10.1021/acs.jmedchem.6b01196 Indoleamine 2,3-dioxygenase 1 1
27992216 10.1021/acs.jmedchem.6b01196 Voltage-gated inwardly rectifying potassium channel KCNH2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
36136378 10.1021/acs.jmedchem.2c00548 Receptor-interacting serine/threonine-protein kinase 1 1
36136378 10.1021/acs.jmedchem.2c00548 MEF 1
36136378 10.1021/acs.jmedchem.2c00548 Mixed lineage kinase domain-like protein 1

Data from ChEMBL 36 via Core Engine