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Compound Detail

CHEMBL2012574

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COc1ccc2c3ccnc(C(F)(F)F)c3n(CCCCN)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012574
Phase Preclinical
Structure Type MOL
InChI Key JVBWXORXTBDUMH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
3.96
ALogP
4
HBA
1
HBD
53.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18F3N3O
MW 337.35
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.53

Activity Summary

IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase haspin
CHEMBL1075163
 IC50 7.0 7.0 100.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 4.82 4.82 15000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.8 mL.min-1.g-1 Mus musculus
T1/2 5.683 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase haspin IC50 = 100.0 nM 7.0 Inhibition of human recombinant N-terminal MBP-tagged haspin kinase expressed in... 22335895
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 15000.0 nM 4.82 Inhibition of human N-terminal GST-tagged DYRK2 expressed in baculovirus using D... 22335895

Literature References

PubMed DOI Target Context # Activities
22335895 10.1016/j.bmcl.2012.01.028 Mast/stem cell growth factor receptor Kit 5
22335895 10.1016/j.bmcl.2012.01.028 Epidermal growth factor receptor 5
22335895 10.1016/j.bmcl.2012.01.028 Unchecked 4
22335895 10.1016/j.bmcl.2012.01.028 Fibroblast growth factor receptor 3 3
22335895 10.1016/j.bmcl.2012.01.028 Tyrosine-protein kinase ABL1 3
22335895 10.1016/j.bmcl.2012.01.028 ALK tyrosine kinase receptor 3
22335895 10.1016/j.bmcl.2012.01.028 Platelet-derived growth factor receptor alpha 3
22335895 10.1016/j.bmcl.2012.01.028 Dual specificity tyrosine-phosphorylation-regulated kinase 2 2
22335895 10.1016/j.bmcl.2012.01.028 Serine/threonine-protein kinase B-raf 2
22335895 10.1016/j.bmcl.2012.01.028 Tyrosine-protein kinase Lyn 2
22335895 10.1016/j.bmcl.2012.01.028 Proto-oncogene tyrosine-protein kinase receptor Ret 2
22335895 10.1016/j.bmcl.2012.01.028 Protein kinase C beta type 2
22335895 10.1016/j.bmcl.2012.01.028 Hepatocyte growth factor receptor 2
22335895 10.1016/j.bmcl.2012.01.028 Liver 2
22335895 10.1016/j.bmcl.2012.01.028 Serine/threonine-protein kinase haspin 2
22335895 10.1016/j.bmcl.2012.01.028 Protein-tyrosine kinase 6 1
22335895 10.1016/j.bmcl.2012.01.028 Tyrosine-protein kinase BTK 1
22335895 10.1016/j.bmcl.2012.01.028 Tyrosine-protein kinase CSK 1
22335895 10.1016/j.bmcl.2012.01.028 Megakaryocyte-associated tyrosine-protein kinase 1
22335895 10.1016/j.bmcl.2012.01.028 Sphingosine kinase 2 1

Data from ChEMBL 36 via Core Engine