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Compound Detail

CHEMBL4865305

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COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3CO)n1)CN(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4865305
Phase Preclinical
Structure Type MOL
InChI Key BNZFLUIBCNIAJW-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
10
PK Parameters
6
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
2.55
ALogP
8
HBA
4
HBD
125.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N6O3
MW 434.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.81

Activity Summary

IC50 6 meas. best 10.21
EC50 1 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase kinase 1
CHEMBL5749
 IC50 10.21 8.38 0.1 6
Unchecked
CHEMBL612545
 EC50 7.72 7.72 19.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 44319.0 ng.hr.mL-1 Mus musculus
CL 67.0 mL.min-1.kg-1 Mus musculus
CL 792.0 mL.min-1.kg-1 Mus musculus
CL 88.0 mL.min-1.kg-1 Rattus norvegicus
CL 548.0 mL.min-1.kg-1 Rattus norvegicus
F 7.9 % Mus musculus
MRT 0.66 hr Mus musculus
MRT 2.0 hr Rattus norvegicus
Vd 29.0 L.kg-1 Mus musculus
Vd 65.0 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 = 0.061 nM 10.21 Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr ... 33859804
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 0.061 nM 10.21 Inhibition of HPK1 (unknown origin) 37990878
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 0.8 nM 9.1 Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substra... 37062169
Unchecked EC50 = 19.0 nM 7.72 Antiinflammatory activity in human PBMC assessed as reduction in IL-2 production... 33859804
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 78.0 nM 7.11 Inhibition of HPK1 in human PBMC assessed as inhibition of SLP76 phosphorylation... 33859804
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 78.0 nM 7.11 Inhibition of HPK1 (unknown origin) assessed as inhibition of SLP-76 phosphoryla... 37990878
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 290.0 nM 6.54 Inhibition of human HPK1 in anti-human CD3 stimulated human Jurkat T cells asses... 37062169

Literature References

PubMed DOI Target Context # Activities
33859804 10.1021/acsmedchemlett.1c00096 ADMET 11
33859804 10.1021/acsmedchemlett.1c00096 Unchecked 4
37062169 10.1016/j.ejmech.2023.115355 Mitogen-activated protein kinase kinase kinase kinase 1 4
33859804 10.1021/acsmedchemlett.1c00096 Mitogen-activated protein kinase kinase kinase kinase 1 2
37990878 10.1021/acs.jmedchem.3c01571 Mitogen-activated protein kinase kinase kinase kinase 1 2
37062169 10.1016/j.ejmech.2023.115355 Unchecked 1

Data from ChEMBL 36 via Core Engine