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Compound Detail

CHEMBL5206121

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Cc1ccc(-c2nn(C(C)(C)CNC(=O)c3ccncc3)c3ncnc(N)c23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5206121
Phase Preclinical
Structure Type MOL
InChI Key LEBSTCDZKUSVOY-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
2.94
ALogP
7
HBA
2
HBD
111.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N7O
MW 401.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.17

Activity Summary

IC50 7 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 IC50 7.47 7.002 33.8 5
Unchecked
CHEMBL612545
 IC50 7.24 7.24 57.7 1
ADMET
CHEMBL612558
 IC50 4.88 4.88 13070.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 41.0 mL.min-1.g-1 Homo sapiens
T1/2 0.5633 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 2 IC50 = 33.8 nM 7.47 Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by... 35709396
Unchecked IC50 = 57.7 nM 7.24 Inhibition of LPS/MDP-stimulated TNFalpha production in C57BL/6J mouse BMDM cell... 35709396
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 130.0 nM 6.89 Inhibition of full length FLAG His-tagged RIPK2 (unknown origin) expressed in Ba... 37531744
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 130.0 nM 6.89 Inhibition of RIPK2 (unknown origin) using (CRRKSLVGTPYWMAPE) peptide as substra... 37531744
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 130.0 nM 6.89 Inhibition of human recombinant RIPK2 expressed in Escherichia coli BL21 (DE3) c... 37531744
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 134.0 nM 6.87 Inhibition of recombinant RIPK2 (unknown origin) using CRRKSLVGTPYWMAPE peptide ... 37857324
ADMET IC50 = 13070.0 nM 4.88 Toxicity in rat H9c2 cells assessed as inhibitory rate 35709396

Literature References

PubMed DOI Target Context # Activities
35709396 10.1021/acs.jmedchem.2c00604 ADMET 4
37531744 10.1016/j.ejmech.2023.115683 Receptor-interacting serine/threonine-protein kinase 2 3
35709396 10.1021/acs.jmedchem.2c00604 Unchecked 2
35709396 10.1021/acs.jmedchem.2c00604 Receptor-interacting serine/threonine-protein kinase 2 1
35709396 10.1021/acs.jmedchem.2c00604 Receptor-interacting serine/threonine-protein kinase 1 1
37857324 10.1021/acs.jmedchem.3c00593 Receptor-interacting serine/threonine-protein kinase 2 1
37857324 10.1021/acs.jmedchem.3c00593 Unchecked 1
37857324 10.1021/acs.jmedchem.3c00593 MAP kinase p38 1
37857324 10.1021/acs.jmedchem.3c00593 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine