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Compound Detail

CHEMBL5409039

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CC(C)(O)Cn1cc(-c2cnc3nc2N[C@H](CO)c2ccccc2OCCCCc2cc(ccc2C#N)N3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5409039
Phase Preclinical
Structure Type MOL
InChI Key DSSNAGYVGTYAGH-AREMUKBSSA-N
12
Targets
16
Activities
2
Assay Types
26
PK Parameters
20
Publications
0
Known Names

Molecular Properties

539.6
MW (Da)
4.59
ALogP
10
HBA
4
HBD
141.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33N7O3
MW 539.64
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.40

Activity Summary

IC50 15 meas. best 9.1
EC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase kinase 1
CHEMBL5749
 IC50 9.1 7.66 0.8 4
Tyrosine-protein kinase Mer
CHEMBL5331
 IC50 8.0 8.0 10.0 1
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.72 7.72 19.0 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
 IC50 7.7 7.7 20.0 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
 IC50 7.66 7.66 22.0 1
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
 IC50 7.42 7.42 38.0 1
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 7.33 7.33 47.0 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 IC50 7.19 7.19 64.0 1
Mitogen-activated protein kinase kinase kinase kinase 3
CHEMBL5432
 IC50 7.09 7.09 81.0 2
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
 IC50 6.93 6.93 117.0 1
Unchecked
CHEMBL612545
 EC50 6.3 6.3 500.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.46 4.46 34600.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 860.0 ng.hr.mL-1 Mus musculus
AUC 8528.0 ng.hr.mL-1 Mus musculus
AUC 3132.2 ng.hr.mL-1 Canis lupus familiaris
AUC 4094.9 ng.hr.mL-1 Canis lupus familiaris
CL 19.7 mL.min-1.kg-1 Mus musculus
CL 5.9 mL.min-1.kg-1 Canis lupus familiaris
Cmax 218.66 nM Mus musculus
Cmax 3795.12 nM Mus musculus
Cmax 3355.94 nM Canis lupus familiaris
Cmax 999.37 nM Canis lupus familiaris
F 49.0 % Mus musculus
F 27.0 % Canis lupus familiaris
MRT 1.0 hr Mus musculus
MRT 3.9 hr Mus musculus
MRT 7.3 hr Canis lupus familiaris
MRT 8.1 hr Canis lupus familiaris
T1/2 3.107 hr Homo sapiens
T1/2 1.05 hr Mus musculus
T1/2 3.247 hr Canis lupus familiaris
T1/2 1.543 hr Macaca mulatta
T1/2 1.3 hr Mus musculus
T1/2 3.7 hr Mus musculus
T1/2 8.1 hr Canis lupus familiaris
T1/2 6.2 hr Canis lupus familiaris
Tmax 0.8 hr Mus musculus
Tmax 1.0 hr Canis lupus familiaris

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 = 0.8 nM 9.1 Inhibition of HPK1 (unknown origin) using MBP protein as substrate in presence o... 36542759
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 0.8 nM 9.1 Inhibition of HPK1 (unknown origin) 37990878
Tyrosine-protein kinase Mer IC50 = 10.0 nM 8.0 Inhibition of Mer (unknown origin) by Kinase assay 36542759
High affinity nerve growth factor receptor IC50 = 19.0 nM 7.72 Inhibition of TrkA (unknown origin) by Kinase assay 36542759
Serine/threonine-protein kinase TAO1 IC50 = 20.0 nM 7.7 Inhibition of TAO1 (unknown origin) by Kinase assay 36542759
Mitogen-activated protein kinase kinase kinase kinase 5 IC50 = 22.0 nM 7.66 Inhibition of KHS (unknown origin) by Kinase assay 36542759
Tyrosine-protein kinase receptor TYRO3 IC50 = 38.0 nM 7.42 Inhibition of RSE (unknown origin) by Kinase assay 36542759
Dual specificity protein kinase CLK2 IC50 = 47.0 nM 7.33 Inhibition of CLK2 (unknown origin) by Kinase assay 36542759
Interleukin-1 receptor-associated kinase 4 IC50 = 64.0 nM 7.19 Inhibition of IRAK4 (unknown origin) by Kinase assay 36542759
Mitogen-activated protein kinase kinase kinase kinase 3 IC50 = 81.0 nM 7.09 Inhibition of GLK (unknown origin) using MBP protein as substrate in presence of... 36542759
Mitogen-activated protein kinase kinase kinase kinase 3 IC50 = 81.0 nM 7.09 Inhibition of GLK (unknown origin) by Kinase assay 36542759
Mitogen-activated protein kinase kinase kinase kinase 2 IC50 = 117.0 nM 6.93 Inhibition of GCK (unknown origin) by Kinase assay 36542759
Unchecked EC50 = 500.0 nM 6.3 Induction of T-cell activation in Balb/c mouse derived anti-CD28-stimulated Pan ... 36542759
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 600.0 nM 6.22 Inhibition of HPK1 in human PBMC cells assessed as inhibition of SLP76 phosphory... 36542759
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 600.0 nM 6.22 Inhibition of HPK1 (unknown origin) assessed as inhibition of SLP-76 phosphoryla... 37990878
Cytochrome P450 3A4 IC50 = 34600.0 nM 4.46 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 ADMET 36
36542759 10.1021/acs.jmedchem.2c01551 Unchecked 26
36542759 10.1021/acs.jmedchem.2c01551 Mitogen-activated protein kinase kinase kinase kinase 3 2
37990878 10.1021/acs.jmedchem.3c01571 Mitogen-activated protein kinase kinase kinase kinase 1 2
36542759 10.1021/acs.jmedchem.2c01551 CT26 2
36542759 10.1021/acs.jmedchem.2c01551 MC-38 2
36542759 10.1021/acs.jmedchem.2c01551 Mitogen-activated protein kinase kinase kinase kinase 1 2
36542759 10.1021/acs.jmedchem.2c01551 T-cell 1
36542759 10.1021/acs.jmedchem.2c01551 Interleukin-1 receptor-associated kinase 4 1
36542759 10.1021/acs.jmedchem.2c01551 Tyrosine-protein kinase receptor TYRO3 1
36542759 10.1021/acs.jmedchem.2c01551 Dual specificity protein kinase CLK2 1
36542759 10.1021/acs.jmedchem.2c01551 High affinity nerve growth factor receptor 1
36542759 10.1021/acs.jmedchem.2c01551 Serine/threonine-protein kinase TAO1 1
36542759 10.1021/acs.jmedchem.2c01551 Tyrosine-protein kinase Mer 1
36542759 10.1021/acs.jmedchem.2c01551 Mitogen-activated protein kinase kinase kinase kinase 2 1
36542759 10.1021/acs.jmedchem.2c01551 Mitogen-activated protein kinase kinase kinase kinase 4 1
36542759 10.1021/acs.jmedchem.2c01551 Mitogen-activated protein kinase kinase kinase kinase 5 1
36542759 10.1021/acs.jmedchem.2c01551 Misshapen-like kinase 1 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

Data from ChEMBL 36 via Core Engine