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Compound Detail

CHEMBL3786293

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O=C(N[C@H]1COc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786293
Phase Preclinical
Structure Type MOL
InChI Key HMBAEAQKWTXBHE-KRWDZBQOSA-N
1
Targets
8
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
2.39
ALogP
5
HBA
2
HBD
93.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N3O4
MW 363.37
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.79

Activity Summary

IC50 8 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 IC50 7.8 7.275 16.0 8

Pharmacokinetic Data

Parameter Value Units Species
AUC 2200.0 ng.hr.mL-1 Rattus norvegicus
AUC 2200.0 ng.hr.mL-1 Rattus norvegicus
AUC 2200.0 ng.hr.mL-1 Rattus norvegicus
Cmax 2229.13 nM Rattus norvegicus
T1/2 2.9 hr Rattus norvegicus
T1/2 0.08333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 16.0 nM 7.8 Inhibition of human RIP1 (1 to 375 residues) after 4 hrs by ADP-Glo reagent base... 26854747
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 16.0 nM 7.8 Inhibition of human RIP1 (1 to 375 residues) expressed in baculovirus infected i... 28151659
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 32.0 nM 7.5 Binding affinity to human RIP1 (1 to 375 residues) preincubated for 10 mins meas... 26854747
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 32.0 nM 7.5 Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-... 28151659
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 32.0 nM 7.5 Inhibition of pDEST8HisGSTTev-tagged human RIP1 (1 to 375 residues) expressed in... 31223438
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 200.0 nM 6.7 Inhibition of human RIP1 in human U937 cells assessed as inhibition of TNF/zVAD.... 26854747
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 200.0 nM 6.7 Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph... 28151659
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 200.0 nM 6.7 Inhibition of RIP1 in human U937 cells assessed as reduction in necroptosis incu... 31223438

Literature References

PubMed DOI Target Context # Activities
26854747 10.1021/acs.jmedchem.5b01898 Receptor-interacting serine/threonine-protein kinase 1 5
26854747 10.1021/acs.jmedchem.5b01898 Rattus norvegicus 3
28151659 10.1021/acs.jmedchem.6b01751 Receptor-interacting serine/threonine-protein kinase 1 3
31223438 10.1021/acsmedchemlett.9b00108 Receptor-interacting serine/threonine-protein kinase 1 2
28151659 10.1021/acs.jmedchem.6b01751 Rattus norvegicus 1
31223438 10.1021/acsmedchemlett.9b00108 ADMET 1
31223438 10.1021/acsmedchemlett.9b00108 No relevant target 1

Data from ChEMBL 36 via Core Engine