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Compound Detail

CHEMBL3355544

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O[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3355544
Phase Preclinical
Structure Type MOL
InChI Key ATMAGFPFVYJWHA-HDJSIYSDSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
4.01
ALogP
6
HBA
2
HBD
71.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19F3N4O2
MW 392.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.23

Activity Summary

IC50 8 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 7.57 7.57 27.0 6
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.8 6.8 157.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 6.57 6.57 269.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 IC50 = 27.0 nM 7.57 Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detecti... 25589932
Serine/threonine-protein kinase pim-1 IC50 = 27.0 nM 7.57 Kinase-Glo Assay: These assays are set up in duplicate 50 ul volumes in white, f... -
Serine/threonine-protein kinase pim-1 IC50 = 27.0 nM 7.57 Kinase-Glo Assay: These assays are set up in duplicate 50 ul volumes in white, f... -
Serine/threonine-protein kinase pim-1 IC50 = 27.0 nM 7.57 Pim-1 Kinase Inhibition Assay: One illustrative manner in which Pim-1 kinase act... -
Serine/threonine-protein kinase pim-1 IC50 = 27.0 nM 7.57 Kinase Inhibition Assay: One illustrative manner in which Pim-1 kinase activity ... -
Serine/threonine-protein kinase pim-1 IC50 = 27.0 nM 7.57 Pim-1 Kinase Inhibition Assay: One illustrative manner in which Pim-1 kinase act... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 157.0 nM 6.8 Inhibition of human Flt3 (unknown origin) 25589932
Serine/threonine-protein kinase pim-2 IC50 = 269.0 nM 6.57 Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detecti... 25589932

Literature References

PubMed DOI Target Context # Activities
25589932 10.1021/ml500300c Serine/threonine-protein kinase pim-2 1
25589932 10.1021/ml500300c Serine/threonine-protein kinase pim-1 1
25589932 10.1021/ml500300c Receptor-type tyrosine-protein kinase FLT3 1
25589932 10.1021/ml500300c Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine