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Compound Detail

CHEMBL3786078

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CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)CNc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786078
Phase Preclinical
Structure Type MOL
InChI Key FILOHPAPJRJFDF-SFHVURJKSA-N
2
Targets
5
Activities
1
Assay Types
11
PK Parameters
6
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
2.45
ALogP
5
HBA
2
HBD
87.5
PSA (Ų)
0.73
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 C21H20N4O3
MW 376.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.80

Activity Summary

IC50 5 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 IC50 9.1 8.5333 0.8 3
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL3784911
 IC50 6.0 5.75 1000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 2000.0 ng.hr.mL-1 Mus musculus
AUC 310.0 ng.hr.mL-1 Mus musculus
AUC 460.0 ng.hr.mL-1 Mus musculus
AUC 800.0 ng.hr.mL-1 Rattus norvegicus
CL 57.0 mL.min-1.kg-1 Rattus norvegicus
F 75.0 % Rattus norvegicus
T1/2 1.9 hr Rattus norvegicus
T1/2 1.5 hr Mus musculus
T1/2 0.85 hr Rattus norvegicus
T1/2 0.8333 hr Homo sapiens
Vd 2.2 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 0.79 nM 9.1 Inhibition of human RIP1 (1 to 375 residues) after 4 hrs by ADP-Glo reagent base... 26854747
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 0.79 nM 9.1 Inhibition of human RIP1 (1 to 375 residues) expressed in baculovirus infected i... 28151659
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 40.0 nM 7.4 Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph... 28151659
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 1000.0 nM 6.0 Binding affinity to mouse RIP1 (1 to 378 residues) preincubated for 10 mins meas... 26854747
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 3200.0 nM 5.5 Inhibition of mouse RIP1 in mouse L929 cells assessed as inhibition of TNF/zVAD.... 26854747

Literature References

PubMed DOI Target Context # Activities
26854747 10.1021/acs.jmedchem.5b01898 Mus musculus 8
26854747 10.1021/acs.jmedchem.5b01898 Rattus norvegicus 5
26854747 10.1021/acs.jmedchem.5b01898 Receptor-interacting serine/threonine-protein kinase 1 5
28151659 10.1021/acs.jmedchem.6b01751 Receptor-interacting serine/threonine-protein kinase 1 2
28151659 10.1021/acs.jmedchem.6b01751 No relevant target 2
28151659 10.1021/acs.jmedchem.6b01751 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine