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Compound Detail

CHEMBL4531690

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Clc1cc2cc(c1)-c1cnn3ccc(nc13)NCCOCCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4531690
Phase Preclinical
Structure Type MOL
InChI Key KTSDBMVHAKWDRK-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

330.8
MW (Da)
2.87
ALogP
6
HBA
1
HBD
60.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15ClN4O2
MW 330.78
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.11

Activity Summary

IC50 5 meas. best 10.96
Ki 1 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 IC50 10.96 8.95 0.0 4
Cyclin-G-associated kinase
CHEMBL4355
 IC50 10.22 10.22 0.1 1
Cyclin-G-associated kinase
CHEMBL4355
 Ki 8.42 8.42 3.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 0.011 nM 10.96 Displacement of fluorescent tracer from N-terminus of human RIPK2 expressed in H... 30768268
Cyclin-G-associated kinase IC50 = 0.06 nM 10.22 Displacement of fluorescent tracer from N-terminus of human GAK expressed in HEK... 30768268
Cyclin-G-associated kinase Ki = 3.8 nM 8.42 Binding affinity to C-terminal AVI-tagged GAK (unknown origin) (12 to 347 residu... 30768268
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 5.3 nM 8.28 Inhibition of recombinant RIPK2 (unknown origin) expressed in insect cells using... 37857324
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 5.3 nM 8.28 Inhibition of full length FLAG His-tagged RIPK2 (unknown origin) expressed in Ba... 37531744
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 5.3 nM 8.28 Inhibition of RIPK2 (unknown origin) expressed in Escherichia coli 37531744

Literature References

PubMed DOI Target Context # Activities
30768268 10.1021/acs.jmedchem.8b01213 Cyclin-G-associated kinase 2
37531744 10.1016/j.ejmech.2023.115683 Receptor-interacting serine/threonine-protein kinase 2 2
30768268 10.1021/acs.jmedchem.8b01213 Receptor-interacting serine/threonine-protein kinase 2 1
37857324 10.1021/acs.jmedchem.3c00593 Receptor-interacting serine/threonine-protein kinase 2 1

Data from ChEMBL 36 via Core Engine