Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4748154

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccccc4)n3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4748154
Phase Preclinical
Structure Type MOL
InChI Key RVSSNRBUPQUIEG-LJQANCHMSA-N
7
Targets
18
Activities
1
Assay Types
21
PK Parameters
20
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
3.82
ALogP
10
HBA
3
HBD
135.3
PSA (Ų)
0.35
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 C24H22N6O4
MW 458.48
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.61

Activity Summary

IC50 18 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase kinase 1
CHEMBL5749
 IC50 8.59 7.642 2.6 10
Mitogen-activated protein kinase kinase kinase kinase 3
CHEMBL5432
 IC50 7.38 7.0233 42.2 3
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 IC50 7.23 7.23 59.0 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
 IC50 6.63 6.63 231.9 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 IC50 6.56 6.56 275.6 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.68 4.68 20900.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.52 4.52 30000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 8711.12 ng.hr.mL-1 Mus musculus
AUC 205.0 ng.hr.mL-1 Rattus norvegicus
AUC 31.1 ng.hr.mL-1 Rattus norvegicus
CL 43.0 mL.min-1.kg-1 Mus musculus
CL 79.9 mL.min-1.kg-1 Rattus norvegicus
CL 35.9 mL.min-1.kg-1 Mus musculus
Cmax 5300.0 nM Mus musculus
Cmax 38.61 nM Rattus norvegicus
F 100.0 % Mus musculus
F 5.05 % Rattus norvegicus
Fu 0.026 - Homo sapiens
Fu 0.021 - Mus musculus
T1/2 0.9617 hr Homo sapiens
T1/2 1.223 hr Mus musculus
T1/2 1.072 hr Canis lupus familiaris
T1/2 0.325 hr Macaca mulatta
T1/2 0.454 hr Rattus norvegicus
T1/2 2.36 hr Rattus norvegicus
T1/2 1.522 hr Mus musculus
Tmax 0.375 hr Rattus norvegicus
Vd 4.4 L.kg-1 Mus musculus

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 = 2.6 nM 8.59 Inhibition of HPK1 (unknown origin) 37990878
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 2.6 nM 8.59 Inhibition of HPK1 (unknown origin) 38479166
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 2.6 nM 8.59 Inhibition of recombinant human N-terminal GST-tagged HPK1 (1 to 346 residues) e... 33732413
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 3.7 nM 8.43 Inhibition of HPK1 (unknown origin) using MBP protein as substrate in presence o... 36542759
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 5.5 nM 8.26 Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) e... 37990878
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 15.0 nM 7.82 Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incu... 36621137
Mitogen-activated protein kinase kinase kinase kinase 3 IC50 = 42.2 nM 7.38 Inhibition of N-terminal GST-tagged human recombinant GLK (1 to 380 residues) ex... 37990878
Interleukin-1 receptor-associated kinase 4 IC50 = 59.0 nM 7.23 Inhibition of IRAK4 (unknown origin) 33732413
Mitogen-activated protein kinase kinase kinase kinase 3 IC50 = 140.0 nM 6.85 Inhibition of GLK (unknown origin) 33732413
Mitogen-activated protein kinase kinase kinase kinase 3 IC50 = 143.2 nM 6.84 Inhibition of GLK (unknown origin) using MBP protein as substrate in presence of... 36542759
Mitogen-activated protein kinase kinase kinase kinase 5 IC50 = 231.9 nM 6.63 Inhibition of N-terminal GST-tagged human full length recombinant KHS expressed ... 37990878
Mitogen-activated protein kinase kinase kinase kinase 4 IC50 = 275.6 nM 6.56 Inhibition of N-terminal GST-tagged human recombinant HGK (1 to 328 residues) ex... 37990878
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 290.0 nM 6.54 Inhibition of HPK1 in anti-CD3/anti-CD28-stimulated human T-cells assessed as in... 33732413
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 290.0 nM 6.54 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 HPK1 (unknown origin) assessed as inhibition of SLP76 phosphorylat... 38479166
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 300.0 nM 6.52 Inhibition of HPK1 in human PBMC cells assessed as inhibition of SLP76 phosphory... 36542759
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 20900.0 nM 4.68 Inhibition of human ERG 36542759
Cytochrome P450 3A4 IC50 = 30000.0 nM 4.52 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incu... 36542759

Literature References

PubMed DOI Target Context # Activities
36542759 10.1021/acs.jmedchem.2c01551 Unchecked 25
37990878 10.1021/acs.jmedchem.3c01571 ADMET 11
33732413 10.1021/acsmedchemlett.0c00660 ADMET 10
- 10.6019/CHEMBL5303304 HEK-293T 8
33732413 10.1021/acsmedchemlett.0c00660 Unchecked 6
- 10.6019/CHEMBL5303304 U2OS 6
37990878 10.1021/acs.jmedchem.3c01571 Mitogen-activated protein kinase kinase kinase kinase 1 6
37990878 10.1021/acs.jmedchem.3c01571 Unchecked 5
36542759 10.1021/acs.jmedchem.2c01551 ADMET 4
36621137 10.1016/j.ejmech.2022.115064 Mitogen-activated protein kinase kinase kinase kinase 1 3
37990878 10.1021/acs.jmedchem.3c01571 Splenocyte 2
38479166 10.1016/j.ejmech.2024.116310 Mitogen-activated protein kinase kinase kinase kinase 1 2
- 10.6019/CHEMBL5303304 Fibroblast 2
36542759 10.1021/acs.jmedchem.2c01551 Mitogen-activated protein kinase kinase kinase kinase 1 2
33732413 10.1021/acsmedchemlett.0c00660 Mitogen-activated protein kinase kinase kinase kinase 1 2
36542759 10.1021/acs.jmedchem.2c01551 Mitogen-activated protein kinase kinase kinase kinase 3 1
36542759 10.1021/acs.jmedchem.2c01551 T-cell 1
36542759 10.1021/acs.jmedchem.2c01551 Voltage-gated inwardly rectifying potassium channel KCNH2 1
36542759 10.1021/acs.jmedchem.2c01551 Cytochrome P450 3A4 1
33732413 10.1021/acsmedchemlett.0c00660 Mitogen-activated protein kinase kinase kinase kinase 3 1

Data from ChEMBL 36 via Core Engine