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Compound Detail

CHEMBL4514271

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N#Cc1cc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)ncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4514271
Phase Preclinical
Structure Type MOL
InChI Key SJVGFKBLUYAEOK-SFHVURJKSA-N
2
Targets
5
Activities
1
Assay Types
12
PK Parameters
5
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
2.80
ALogP
6
HBA
0
HBD
85.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18F2N6O
MW 396.40
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.42

Activity Summary

IC50 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 IC50 9.0 8.35 1.0 4
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL3784911
 IC50 7.5 7.5 32.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 410.0 ng.hr.mL-1 Rattus norvegicus
CL 46.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 542.38 nM Rattus norvegicus
F 88.0 % Rattus norvegicus
Fu 0.15 - Mus musculus
Fu 0.37 - Mus musculus
T1/2 3.3 hr Homo sapiens
T1/2 1.15 hr Rattus norvegicus
T1/2 1.15 hr Rattus norvegicus
T1/2 3.3 hr Homo sapiens
T1/2 1.65 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 = 1.0 nM 9.0 Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculov... 31013427
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 4.0 nM 8.4 Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph... 31013427
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 10.0 nM 8.0 Binding affinity to RIP1 (unknown origin) by fluorescence polarization assay 30613318
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 = 32.0 nM 7.5 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 19
31013427 10.1021/acs.jmedchem.9b00318 Mus musculus 9
31013427 10.1021/acs.jmedchem.9b00318 Receptor-interacting serine/threonine-protein kinase 1 4
30613318 10.1021/acsmedchemlett.8b00528 Receptor-interacting serine/threonine-protein kinase 1 1
31013427 10.1021/acs.jmedchem.9b00318 No relevant target 1

Data from ChEMBL 36 via Core Engine