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Compound Detail

CHEMBL4440337

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Nc1nccnc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4440337
Phase Preclinical
Structure Type MOL
InChI Key PCBMXBZZXJYVCE-MRXNPFEDSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
2.73
ALogP
6
HBA
2
HBD
107.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15FN4O3
MW 366.35
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.37

Activity Summary

Kd 3 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mixed lineage kinase domain-like protein
CHEMBL1938217
 Kd 6.64 6.64 230.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mixed lineage kinase domain-like protein Kd = 230.0 nM 6.64 Binding affinity to human MLKL by kinome scan based method 31622096
Mixed lineage kinase domain-like protein Kd = 230.0 nM 6.64 Binding affinity to full length MLKL expressed in human HEK293 cells assessed as... 36781172
Mixed lineage kinase domain-like protein Kd = 230.0 nM 6.64 Binding affinity to NF-kappaB DNA binding domain fused full length human MLKL ex... 38442525

Literature References

PubMed DOI Target Context # Activities
31622096 10.1021/acs.jmedchem.9b01317 Receptor-interacting serine/threonine-protein kinase 1 2
31622096 10.1021/acs.jmedchem.9b01317 Mixed lineage kinase domain-like protein 2
31622096 10.1021/acs.jmedchem.9b01317 Receptor-interacting serine/threonine-protein kinase 3 1
31622096 10.1021/acs.jmedchem.9b01317 Jurkat 1
36781172 10.1021/acs.jmedchem.2c01621 Mixed lineage kinase domain-like protein 1
38442525 10.1016/j.bmc.2024.117659 Mixed lineage kinase domain-like protein 1
38442525 10.1016/j.bmc.2024.117659 Receptor-interacting serine/threonine-protein kinase 1 1
38442525 10.1016/j.bmc.2024.117659 Receptor-interacting serine/threonine-protein kinase 3 1
38442525 10.1016/j.bmc.2024.117659 Unchecked 1

Data from ChEMBL 36 via Core Engine