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Compound Detail

CHEMBL4878586

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COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(F)cccc3C(F)(F)F)n1)CN(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4878586
Phase Preclinical
Structure Type MOL
InChI Key RZLXOEIALAVGKH-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
9
PK Parameters
5
Publications
0
Known Names

Molecular Properties

490.5
MW (Da)
4.22
ALogP
7
HBA
3
HBD
105.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22F4N6O2
MW 490.46
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.28

Activity Summary

IC50 4 meas. best 9.6
EC50 1 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase kinase 1
CHEMBL5749
 IC50 9.6 7.7025 0.2 4
Unchecked
CHEMBL612545
 EC50 6.97 6.97 108.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 30.0 mL.min-1.kg-1 Mus musculus
CL 2170.0 mL.min-1.kg-1 Mus musculus
CL 28.0 mL.min-1.kg-1 Rattus norvegicus
CL 1529.0 mL.min-1.kg-1 Rattus norvegicus
F 13.0 % Mus musculus
MRT 0.48 hr Mus musculus
MRT 1.3 hr Rattus norvegicus
Vd 61.0 L.kg-1 Mus musculus
Vd 2.0 L.kg-1 Rattus norvegicus

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 = 0.25 nM 9.6 Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr ... 33859804
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 1.21 nM 8.92 Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincu... 38479166
Unchecked EC50 = 108.0 nM 6.97 Antiinflammatory activity in human PBMC assessed as reduction in IL-2 production... 33859804
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 453.0 nM 6.34 Inhibition of HPK1 in human PBMC assessed as inhibition of SLP76 phosphorylation... 33859804
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 1120.0 nM 5.95 Inhibition of N-terminal nanoluc-fused HPK1 (unknown origin) expressed in HEK293... 38479166

Literature References

PubMed DOI Target Context # Activities
33859804 10.1021/acsmedchemlett.1c00096 Unchecked 10
33859804 10.1021/acsmedchemlett.1c00096 ADMET 10
38479166 10.1016/j.ejmech.2024.116310 Mitogen-activated protein kinase kinase kinase kinase 1 3
33859804 10.1021/acsmedchemlett.1c00096 Mitogen-activated protein kinase kinase kinase kinase 1 2
33859804 10.1021/acsmedchemlett.1c00096 Dendritic cell 2

Data from ChEMBL 36 via Core Engine