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Compound Detail

CHEMBL3109212

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Nc1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)c4)c3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3109212
Phase Preclinical
Structure Type MOL
InChI Key QQTPMHCXBYRWFQ-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

505.5
MW (Da)
7.28
ALogP
3
HBA
4
HBD
95.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H19F4N5O
MW 505.48
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.52

Activity Summary

IC50 6 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 IC50 8.89 8.116 1.3 5
U-937
CHEMBL612794
 IC50 7.8 7.8 16.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 1.3 nM 8.89 Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-... 24900635
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 1.3 nM 8.89 Inhibition of RIP1 (unknown origin) by fluorescence polarization assay 36346971
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 16.0 nM 7.8 Inhibition of RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.f... 24900635
U-937 IC50 = 16.0 nM 7.8 Anti-necrotic activity in human U-937 cells 36346971
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 32.0 nM 7.5 Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) a... 24900635
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 32.0 nM 7.5 Inhibition of RIP1 (unknown origin) in ADP-glo assay 36346971

Literature References

PubMed DOI Target Context # Activities
24900635 10.1021/ml400382p Receptor-interacting serine/threonine-protein kinase 1 5
36346971 10.1021/acs.jmedchem.2c01518 Receptor-interacting serine/threonine-protein kinase 1 2
36346971 10.1021/acs.jmedchem.2c01518 U-937 1

Data from ChEMBL 36 via Core Engine