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Compound Detail

CHEMBL4452233

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O=C(N[C@H]1CCc2cc(F)cc(F)c2NC1=O)c1n[nH]c(Cc2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4452233
Phase Preclinical
Structure Type MOL
InChI Key ATQAGKAMBISZQM-HNNXBMFYSA-N
3
Targets
10
Activities
1
Assay Types
28
PK Parameters
5
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
2.36
ALogP
4
HBA
3
HBD
99.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17F2N5O2
MW 397.39
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.99

Activity Summary

IC50 10 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 IC50 9.4 8.6625 0.4 8
Unchecked
CHEMBL612545
 IC50 7.8 7.8 16.0 1
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL3784911
 IC50 5.89 5.89 1300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1100.0 ng.hr.mL-1 Rattus norvegicus
AUC 1100.0 ng.hr.mL-1 Rattus norvegicus
AUC 2500.0 ng.hr.mL-1 Canis lupus familiaris
AUC 4400.0 ng.hr.mL-1 Macaca mulatta
CL 27.0 mL.min-1.kg-1 Rattus norvegicus
CL 35.0 % Rattus norvegicus
CL 9.8 mL.min-1.kg-1 Canis lupus familiaris
CL 18.0 % Canis lupus familiaris
CL 6.4 mL.min-1.kg-1 Macaca mulatta
CL 15.0 % Macaca mulatta
Cmax 805254.28 nM Rattus norvegicus
Cmax 2289941.87 nM Canis lupus familiaris
Cmax 1937643.12 nM Macaca mulatta
F 84.0 % Rattus norvegicus
F 78.0 % Canis lupus familiaris
F 88.0 % Macaca mulatta
Fu 0.13 - Rattus norvegicus
Fu 0.12 - Canis lupus familiaris
Fu 0.12 - Macaca mulatta
Fu 0.081 - Homo sapiens
Ka 2.5 10'4/Ms Homo sapiens
T1/2 1.65 hr Homo sapiens
T1/2 2.2 hr Rattus norvegicus
T1/2 1.7 hr Canis lupus familiaris
T1/2 4.2 hr Macaca mulatta
Tmax 0.83 hr Rattus norvegicus
Tmax 0.75 hr Canis lupus familiaris
Tmax 1.5 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 0.4 nM 9.4 Inhibition of RIP1 in human neutrophils assessed as inhibition of TNF-alpha/QVD-... 31223438
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 0.4 nM 9.4 Inhibition of RIP1 in human neutrophils assessed as inhibition of TNF-alpha/QVD-... 31223438
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 0.5 nM 9.3 Inhibition of RIP1 in human neutrophils assessed as inhibition of TNF-alpha/QVD-... 31223438
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 1.6 nM 8.8 Inhibition of RIP1 in human neutrophils assessed as inhibition of TNF-alpha/QVD-... 31223438
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 5.0 nM 8.3 Inhibition of RIP1 in human whole blood assessed as inhibition of TNF-alpha/QVD-... 31223438
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 6.3 nM 8.2 Inhibition of pDEST8HisGSTTev-tagged human RIP1 (1 to 375 residues) expressed in... 31223438
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 6.3 nM 8.2 Inhibition of RIP1 in human U937 cells assessed as reduction in necroptosis incu... 31223438
Unchecked IC50 = 16.0 nM 7.8 Inhibition of RIP1 in cynomolgus monkey whole blood assessed as inhibition of TN... 31223438
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 19.95 nM 7.7 Binding affinity to RIP1 (unknown origin) by fluorescence polarization assay 30613318
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 1300.0 nM 5.89 Inhibition of RIP1 in mouse L929 cells assessed as reduction in necroptosis incu... 31223438

Literature References

PubMed DOI Target Context # Activities
31223438 10.1021/acsmedchemlett.9b00108 Unchecked 820
31223438 10.1021/acsmedchemlett.9b00108 ADMET 42
31223438 10.1021/acsmedchemlett.9b00108 Receptor-interacting serine/threonine-protein kinase 1 16
31223438 10.1021/acsmedchemlett.9b00108 No relevant target 1
30613318 10.1021/acsmedchemlett.8b00528 Receptor-interacting serine/threonine-protein kinase 1 1

Data from ChEMBL 36 via Core Engine