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Compound Detail

CHEMBL1915640

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COCCOc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1915640
Phase Preclinical
Structure Type MOL
InChI Key PNQLIJJPVOBSQU-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

430.4
MW (Da)
4.48
ALogP
7
HBA
2
HBD
97.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19FN6O2
MW 430.44
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.46

Activity Summary

IC50 6 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 8.15 8.055 7.0 2
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 8.0 7.76 10.0 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.36 7.36 44.0 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
 IC50 6.63 6.63 235.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 IC50 = 7.0 nM 8.15 Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometr... 21982499
Serine/threonine-protein kinase pim-2 IC50 = 10.0 nM 8.0 Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometr... 21982499
Serine/threonine-protein kinase pim-1 IC50 = 11.0 nM 7.96 Inhibition of PIM1 using KKRNRTLTV as substrate by millipore assay in the presen... 21982499
Serine/threonine-protein kinase pim-2 IC50 = 30.0 nM 7.52 Inhibition of PIM2 by millipore assay in the presence of 15 uM [ATP] 21982499
Receptor-type tyrosine-protein kinase FLT3 IC50 = 44.0 nM 7.36 Inhibition of FLT3 using EAIYAAPFAKKK as substrate by radiometric assay in the p... 21982499
Serine/threonine-protein kinase pim-3 IC50 = 235.0 nM 6.63 Inhibition of PIM3 using RSRHSSYPAGT as substrate by radiometric assay in the pr... 21982499

Literature References

PubMed DOI Target Context # Activities
21982499 10.1016/j.bmcl.2011.09.059 Serine/threonine-protein kinase pim-1 2
21982499 10.1016/j.bmcl.2011.09.059 Serine/threonine-protein kinase pim-2 2
21982499 10.1016/j.bmcl.2011.09.059 Serine/threonine-protein kinase pim-3 1
21982499 10.1016/j.bmcl.2011.09.059 Receptor-type tyrosine-protein kinase FLT3 1

Data from ChEMBL 36 via Core Engine