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Compound Detail

CHEMBL4474320

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CC(=O)N1CCC(C(=O)N2N=CC[C@H]2c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4474320
Phase Preclinical
Structure Type MOL
InChI Key RAZBNWZNUFECAN-INIZCTEOSA-N
2
Targets
4
Activities
1
Assay Types
11
PK Parameters
4
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
2.20
ALogP
3
HBA
0
HBD
53.0
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3O2
MW 299.37
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.95

Activity Summary

IC50 4 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 IC50 8.0 7.4533 10.0 3
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL3784911
 IC50 5.2 5.2 6300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1600.0 ng.hr.mL-1 Rattus norvegicus
AUC 420.0 ng.hr.mL-1 Rattus norvegicus
CL 44.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 2655.58 nM Rattus norvegicus
F 210.0 % Rattus norvegicus
T1/2 2.75 hr Rattus norvegicus
T1/2 3.117 hr Homo sapiens
T1/2 2.75 hr Homo sapiens
T1/2 3.117 hr Rattus norvegicus
T1/2 0.85 hr Rattus norvegicus
Tmax 0.5 hr 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 = 10.0 nM 8.0 Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H... 31013427
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 35.0 nM 7.46 Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculov... 31013427
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 126.0 nM 6.9 Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph... 31013427
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 6300.0 nM 5.2 Inhibition of RIP1 in mouse L929 cells assessed as reduction in TNF/zVAD.fmk-ind... 31013427

Literature References

PubMed DOI Target Context # Activities
31013427 10.1021/acs.jmedchem.9b00318 ADMET 12
31013427 10.1021/acs.jmedchem.9b00318 Receptor-interacting serine/threonine-protein kinase 1 4
31013427 10.1021/acs.jmedchem.9b00318 Mus musculus 3
31013427 10.1021/acs.jmedchem.9b00318 No relevant target 2

Data from ChEMBL 36 via Core Engine