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Compound Detail

CHEMBL5505932

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COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(Cc4ccccc4C(F)(F)F)c3n1)CN(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5505932
Phase Preclinical
Structure Type MOL
InChI Key LQUUWQNDKXYUCK-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

510.5
MW (Da)
4.18
ALogP
8
HBA
2
HBD
98.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25F3N6O2
MW 510.52
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.03

Activity Summary

IC50 6 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase kinase 1
CHEMBL5749
 IC50 10.1 8.12 0.1 5
Mitogen-activated protein kinase kinase kinase kinase 3
CHEMBL5432
 IC50 9.31 9.31 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 0.08 nM 10.1 Inhibition of HPK1 (unknown origin) by ADP-Glo assay 38479166
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 0.32 nM 9.49 Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincu... 38479166
Mitogen-activated protein kinase kinase kinase kinase 3 IC50 = 0.49 nM 9.31 Inhibition of GLK (unknown origin) by ADP-Glo assay 38479166
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 50.0 nM 7.3 Inhibition of N-terminal nanoluc-fused HPK1 (unknown origin) expressed in HEK293... 38479166
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 131.8 nM 6.88 Inhibition of HPK1 in human PBMC cells assessed as inhibition of SLP76 phosphory... 38479166
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 147.9 nM 6.83 Inhibition of HPK1 in human Jurkat cells assessed as inhibition of SLP76 phospho... 38479166

Literature References

PubMed DOI Target Context # Activities
38479166 10.1016/j.ejmech.2024.116310 Mitogen-activated protein kinase kinase kinase kinase 1 15
38479166 10.1016/j.ejmech.2024.116310 Unchecked 9
38479166 10.1016/j.ejmech.2024.116310 Mitogen-activated protein kinase kinase kinase kinase 3 2
38479166 10.1016/j.ejmech.2024.116310 Serine/threonine-protein kinase 24 1
38479166 10.1016/j.ejmech.2024.116310 Serine/threonine-protein kinase PAK 4 1
38479166 10.1016/j.ejmech.2024.116310 TRAF2 and NCK-interacting protein kinase 1
38479166 10.1016/j.ejmech.2024.116310 Serine/threonine-protein kinase 4 1

Data from ChEMBL 36 via Core Engine