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Compound Detail

CHEMBL2312148

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COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCOCC3)c(OC)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2312148
Phase Preclinical
Structure Type MOL
InChI Key JKDVQSBZXOTCNO-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
4.22
ALogP
7
HBA
1
HBD
79.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N4O3
MW 416.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.43

Activity Summary

IC50 8 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TRAF2 and NCK-interacting protein kinase
CHEMBL4527
 IC50 8.1 7.1333 8.0 3
HEK293
CHEMBL614818
 IC50 6.98 6.98 105.0 1
HCT-116
CHEMBL394
 IC50 5.64 5.64 2300.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.33 5.33 4700.0 1
DLD-1
CHEMBL614285
 IC50 5.24 5.24 5800.0 1
HeLa
CHEMBL399
 IC50 5.17 5.17 6800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TRAF2 and NCK-interacting protein kinase IC50 = 8.0 nM 8.1 Inhibition of TNIK (unknown origin) by ADP glo luminescent assay 23232060
TRAF2 and NCK-interacting protein kinase IC50 = 8.0 nM 8.1 Inhibition of TNIK (unknown origin) 38422698
HEK293 IC50 = 105.0 nM 6.98 Cytotoxicity against wnt-inactivated human HEK293 cells assessed as cell viabili... 23232060
HCT-116 IC50 = 2300.0 nM 5.64 Cytotoxicity against wnt-activated human HCT116 cells assessed as cell viability 23232060
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4700.0 nM 5.33 Inhibition of human ERG by patch clamp assay 23232060
DLD-1 IC50 = 5800.0 nM 5.24 Cytotoxicity against wnt-activated human DLD1 cells assessed as cell viability 23232060
TRAF2 and NCK-interacting protein kinase IC50 = 6300.0 nM 5.2 Inhibition of TNIK-mediated TCF4/beta-casein transcription in human HCT116 cells... 23232060
HeLa IC50 = 6800.0 nM 5.17 Cytotoxicity against wnt-inactivated human HeLa cells assessed as cell viability 23232060

Literature References

PubMed DOI Target Context # Activities
23232060 10.1016/j.bmcl.2012.11.013 TRAF2 and NCK-interacting protein kinase 3
23232060 10.1016/j.bmcl.2012.11.013 HeLa 1
23232060 10.1016/j.bmcl.2012.11.013 HEK293 1
23232060 10.1016/j.bmcl.2012.11.013 DLD-1 1
23232060 10.1016/j.bmcl.2012.11.013 HCT-116 1
23232060 10.1016/j.bmcl.2012.11.013 Voltage-gated inwardly rectifying potassium channel KCNH2 1
38422698 10.1016/j.ejmech.2024.116240 TRAF2 and NCK-interacting protein kinase 1

Data from ChEMBL 36 via Core Engine