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Compound Detail

CHEMBL4461851

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Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(C#N)c3cn[nH]c(=O)c23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4461851
Phase Preclinical
Structure Type MOL
InChI Key VFVLUXBYMUKJIJ-DLBZAZTESA-N
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
2.92
ALogP
7
HBA
4
HBD
132.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N7O
MW 389.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 9.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Fer
CHEMBL3982
 IC50 9.31 9.31 0.5 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4800.0 ng.hr.mL-1 Mus musculus
CL 12.0 mL.min-1.kg-1 Mus musculus
Cmax 924.36 nM Mus musculus
F 34.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Fer IC50 = 0.49 nM 9.31 Inhibition of recombinant N-terminal His-tagged human FER (SH2 domain to C-termi... 31097992

Literature References

PubMed DOI Target Context # Activities
31097992 10.1021/acsmedchemlett.8b00631 ADMET 6
31097992 10.1021/acsmedchemlett.8b00631 No relevant target 3
31097992 10.1021/acsmedchemlett.8b00631 Tyrosine-protein kinase Fer 3
31097992 10.1021/acsmedchemlett.8b00631 BaF3 2
31097992 10.1021/acsmedchemlett.8b00631 Mus musculus 2
31097992 10.1021/acsmedchemlett.8b00631 Tyrosine-protein kinase Fes/Fps 1
31097992 10.1021/acsmedchemlett.8b00631 Testis-specific serine/threonine-protein kinase 1 1
31097992 10.1021/acsmedchemlett.8b00631 Mitogen-activated protein kinase kinase kinase 9 1
31097992 10.1021/acsmedchemlett.8b00631 Interleukin-1 receptor-associated kinase 4 1
31097992 10.1021/acsmedchemlett.8b00631 Mitogen-activated protein kinase kinase kinase kinase 4 1
31097992 10.1021/acsmedchemlett.8b00631 Serine/threonine-protein kinase Chk2 1
31097992 10.1021/acsmedchemlett.8b00631 CDK2/Cyclin A2 1
31097992 10.1021/acsmedchemlett.8b00631 High affinity nerve growth factor receptor 1
31097992 10.1021/acsmedchemlett.8b00631 Tyrosine-protein kinase SYK 1
31097992 10.1021/acsmedchemlett.8b00631 Proto-oncogene tyrosine-protein kinase ROS 1
31097992 10.1021/acsmedchemlett.8b00631 Protein-tyrosine kinase 2-beta 1
31097992 10.1021/acsmedchemlett.8b00631 Mast/stem cell growth factor receptor Kit 1
31097992 10.1021/acsmedchemlett.8b00631 Macrophage colony-stimulating factor 1 receptor 1
31097992 10.1021/acsmedchemlett.8b00631 Receptor-type tyrosine-protein kinase FLT3 1
31097992 10.1021/acsmedchemlett.8b00631 ALK tyrosine kinase receptor 1

Data from ChEMBL 36 via Core Engine