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Compound Detail

CHEMBL3355555

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O=S1(=O)CCC(CNc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3355555
Phase Preclinical
Structure Type MOL
InChI Key OOXWZSFGAUSTMM-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
3.65
ALogP
6
HBA
1
HBD
76.4
PSA (Ų)
0.69
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 C19H19F3N4O2S
MW 424.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.88

Activity Summary

IC50 7 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.96 6.96 111.0 6
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 5.22 5.22 6020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 IC50 = 111.0 nM 6.96 Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detecti... 25589932
Serine/threonine-protein kinase pim-1 IC50 = 111.0 nM 6.96 Kinase-Glo Assay: These assays are set up in duplicate 50 ul volumes in white, f... -
Serine/threonine-protein kinase pim-1 IC50 = 111.0 nM 6.96 Kinase-Glo Assay: These assays are set up in duplicate 50 ul volumes in white, f... -
Serine/threonine-protein kinase pim-1 IC50 = 111.0 nM 6.96 Pim-1 Kinase Inhibition Assay: One illustrative manner in which Pim-1 kinase act... -
Serine/threonine-protein kinase pim-1 IC50 = 111.0 nM 6.96 Kinase Inhibition Assay: One illustrative manner in which Pim-1 kinase activity ... -
Serine/threonine-protein kinase pim-1 IC50 = 111.0 nM 6.96 Pim-1 Kinase Inhibition Assay: One illustrative manner in which Pim-1 kinase act... -
Serine/threonine-protein kinase pim-2 IC50 = 6020.0 nM 5.22 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

Data from ChEMBL 36 via Core Engine