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Compound Detail

CHEMBL3109202

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CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c(N)nccc34)cc2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3109202
Phase Preclinical
Structure Type MOL
InChI Key SLRYMOUSQMDJPH-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
5.41
ALogP
5
HBA
3
HBD
106.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N5O2
MW 401.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.14

Activity Summary

IC50 7 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 7.18 10.0 5
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL3784911
 IC50 7.3 6.85 50.0 2

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 human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) a... 24900635
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 16.0 nM 7.8 Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-... 24900635
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 25.0 nM 7.6 Binding affinity to human RIP1 (1 to 375 residues) preincubated for 10 mins meas... 26854747
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 50.0 nM 7.3 Binding affinity to mouse RIP1 (1 to 378 residues) preincubated for 10 mins meas... 26854747
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 400.0 nM 6.4 Inhibition of mouse RIP1 in mouse L929 cells assessed as inhibition of TNF/zVAD.... 26854747
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 500.0 nM 6.3 Inhibition of human RIP1 in human U937 cells assessed as inhibition of TNF/zVAD.... 26854747
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 630.0 nM 6.2 Inhibition of RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.f... 24900635

Literature References

PubMed DOI Target Context # Activities
24900635 10.1021/ml400382p Receptor-interacting serine/threonine-protein kinase 1 5
26854747 10.1021/acs.jmedchem.5b01898 Receptor-interacting serine/threonine-protein kinase 1 4

Data from ChEMBL 36 via Core Engine