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Compound Detail

CHEMBL5426073

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CN1C(=O)[C@@H](NC(=O)c2cc3cccc(-c4ccccc4)c3[nH]2)COc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5426073
Phase Preclinical
Structure Type MOL
InChI Key OWRZWTYYHCTHDB-FQEVSTJZSA-N
3
Targets
6
Activities
2
Assay Types
14
PK Parameters
12
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
3.99
ALogP
3
HBA
2
HBD
74.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21N3O3
MW 411.46
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.55

Activity Summary

Kd 4 meas. best 6.72
EC50 2 meas. best 7.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 EC50 7.79 7.79 16.2 2
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 Kd 6.72 6.72 190.0 2
Receptor-interacting serine/threonine-protein kinase 3
CHEMBL1795199
 Kd 5.81 5.715 1535.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 25127.0 ng.hr.mL-1 Rattus norvegicus
AUC 25324.0 ng.hr.mL-1 Rattus norvegicus
AUC 13732.0 ng.hr.mL-1 Rattus norvegicus
CL 148.0 mL.min-1.g-1 Mus musculus
CL 131.0 mL.min-1.g-1 Rattus norvegicus
CL 31.0 mL.min-1.g-1 Canis lupus familiaris
Cmax 5232.59 nM Rattus norvegicus
F 36.9 % Rattus norvegicus
MRT 10.2 hr Rattus norvegicus
T1/2 0.1558 hr Mus musculus
T1/2 0.1767 hr Rattus norvegicus
T1/2 0.745 hr Canis lupus familiaris
T1/2 6.11 hr Rattus norvegicus
Tmax 6.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 EC50 = 16.17 nM 7.79 Anti-necroptotic activity against TSZ induced necroptosis in human HT-29 cells p... 37364415
HT-29 EC50 = 16.17 nM 7.79 Anti-necroptosis activity against human HT-29 cell assessed as inhibition of TSZ... 38484677
Receptor-interacting serine/threonine-protein kinase 1 Kd = 190.0 nM 6.72 Binding affinity to RIPK1 (unknown origin) 37364415
Receptor-interacting serine/threonine-protein kinase 1 Kd = 190.0 nM 6.72 Binding affinity to RIP1 (unknown origin) assessed as dissociation constant by K... 38484677
Receptor-interacting serine/threonine-protein kinase 3 Kd = 1535.0 nM 5.81 Binding affinity to RIP3 (unknown origin) assessed as dissociation constant by K... 38484677
Receptor-interacting serine/threonine-protein kinase 3 Kd = 2400.0 nM 5.62 Binding affinity to RIPK3 (unknown origin) 37364415

Literature References

PubMed DOI Target Context # Activities
38484677 10.1016/j.ejmech.2024.116304 ADMET 16
37364415 10.1016/j.bmc.2023.117385 HT-29 4
37364415 10.1016/j.bmc.2023.117385 Mus musculus 4
37364415 10.1016/j.bmc.2023.117385 Receptor-interacting serine/threonine-protein kinase 3 3
37364415 10.1016/j.bmc.2023.117385 Receptor-interacting serine/threonine-protein kinase 1 3
37364415 10.1016/j.bmc.2023.117385 Unchecked 2
37364415 10.1016/j.bmc.2023.117385 Mixed lineage kinase domain-like protein 2
38484677 10.1016/j.ejmech.2024.116304 HT-29 2
37364415 10.1016/j.bmc.2023.117385 U-937 1
38484677 10.1016/j.ejmech.2024.116304 Receptor-interacting serine/threonine-protein kinase 1 1
38484677 10.1016/j.ejmech.2024.116304 Receptor-interacting serine/threonine-protein kinase 3 1
38484677 10.1016/j.ejmech.2024.116304 Mus musculus 1

Data from ChEMBL 36 via Core Engine