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Compound Detail

CHEMBL1952142

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COc1cc(NCC2CCNCC2)nc2c1nnn2-c1cccc(OC(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1952142
Phase Preclinical
Structure Type MOL
InChI Key ZJDHFPFSTLUYKA-UHFFFAOYSA-N
10
Targets
18
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
3.13
ALogP
8
HBA
2
HBD
86.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21F3N6O2
MW 422.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.43

Activity Summary

IC50 16 meas. best 9.1
EC50 2 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-3
CHEMBL5407
 IC50 9.1 9.1 0.8 2
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 9.0 9.0 1.0 3
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 7.54 7.54 29.0 2
Serine/threonine-protein kinase pim-1
CHEMBL2147
 EC50 7.16 7.16 70.0 2
Cytochrome P450 2D6
CHEMBL289
 IC50 6.3 6.3 500.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.68 5.59 2100.0 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.4 5.38 4000.0 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.4 5.4 4000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.35 5.35 4500.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.06 5.06 8700.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.52 4.52 30000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 54.67 mL.min-1.kg-1 Mus musculus
T1/2 0.95 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-3 IC50 = 0.8 nM 9.1 Inhibition of PIM3 22266039
Serine/threonine-protein kinase pim-3 IC50 = 0.8 nM 9.1 Inhibition of N-terminal 6-His tagged human recombinant PIM3 using PIM tide (ARK... 30802730
Serine/threonine-protein kinase pim-1 IC50 = 1.0 nM 9.0 Inhibition of PIM1 22266039
Serine/threonine-protein kinase pim-1 IC50 = 1.0 nM 9.0 Inhibition of human recombinant PIM1 in presence of ATP by ELISA based spectroph... 28760531
Serine/threonine-protein kinase pim-1 IC50 = 1.0 nM 9.0 Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) ... 30802730
Serine/threonine-protein kinase pim-2 IC50 = 29.0 nM 7.54 Inhibition of PIM2 22266039
Serine/threonine-protein kinase pim-2 IC50 = 29.0 nM 7.54 Inhibition of His tagged human recombinant PIM2 using PIM tide (ARKRRRHPSGPPTA) ... 30802730
Serine/threonine-protein kinase pim-1 EC50 = 70.0 nM 7.16 Inhibition of PIM1 in human NCI-H1299 cells assessed as reduction in BAD phospho... 30802730
Serine/threonine-protein kinase pim-1 EC50 = 70.0 nM 7.16 Inhibition of human PIM1 expressed in H1299 cells assessed as inhibition of BAD ... 22266039
Cytochrome P450 2D6 IC50 = 500.0 nM 6.3 Inhibition of human CYP2D6 by luminescent assay 22266039
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2100.0 nM 5.68 Inhibition of human ERG incubated for 1 hr by Fluorescence polarization binding ... 30802730
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3162.28 nM 5.5 Displacement of [3H]astemizole from human ERG expressed in CHO-K1 cell membranes 22266039
Receptor-type tyrosine-protein kinase FLT3 IC50 = 4000.0 nM 5.4 Inhibition of FLT3 22266039
Cytochrome P450 2C19 IC50 = 4000.0 nM 5.4 Inhibition of human CYP2C19 by luminescent assay 22266039
Receptor-type tyrosine-protein kinase FLT3 IC50 = 4350.0 nM 5.36 Inhibition of human FLT3 using EAIYAAPFAKKK as substrate incubated for 60 mins b... 30802730
Cytochrome P450 3A4 IC50 = 4500.0 nM 5.35 Inhibition of human CYP3A4 by luminescent assay 22266039
Cytochrome P450 2C9 IC50 = 8700.0 nM 5.06 Inhibition of human CYP2C9 by luminescent assay 22266039
Cytochrome P450 1A2 IC50 = 30000.0 nM 4.52 Inhibition of human CYP1A2 by luminescent assay 22266039

Literature References

PubMed DOI Target Context # Activities
30802730 10.1016/j.ejmech.2019.02.022 Serine/threonine-protein kinase pim-1 3
22266039 10.1016/j.bmcl.2011.12.130 Mus musculus 3
22266039 10.1016/j.bmcl.2011.12.130 Voltage-gated inwardly rectifying potassium channel KCNH2 2
22266039 10.1016/j.bmcl.2011.12.130 Liver microsomes 2
22266039 10.1016/j.bmcl.2011.12.130 Serine/threonine-protein kinase pim-1 2
22266039 10.1016/j.bmcl.2011.12.130 Cytochrome P450 2D6 1
30802730 10.1016/j.ejmech.2019.02.022 Unchecked 1
30802730 10.1016/j.ejmech.2019.02.022 Voltage-gated inwardly rectifying potassium channel KCNH2 1
30802730 10.1016/j.ejmech.2019.02.022 Receptor-type tyrosine-protein kinase FLT3 1
30802730 10.1016/j.ejmech.2019.02.022 Serine/threonine-protein kinase pim-3 1
30802730 10.1016/j.ejmech.2019.02.022 Serine/threonine-protein kinase pim-2 1
28760531 10.1016/j.bmc.2017.07.036 Serine/threonine-protein kinase pim-1 1
22266039 10.1016/j.bmcl.2011.12.130 Cytochrome P450 3A4 1
22266039 10.1016/j.bmcl.2011.12.130 Cytochrome P450 2C9 1
22266039 10.1016/j.bmcl.2011.12.130 Cytochrome P450 2C19 1
22266039 10.1016/j.bmcl.2011.12.130 Cytochrome P450 1A2 1
22266039 10.1016/j.bmcl.2011.12.130 Liver 1
22266039 10.1016/j.bmcl.2011.12.130 Receptor-type tyrosine-protein kinase FLT3 1
22266039 10.1016/j.bmcl.2011.12.130 Serine/threonine-protein kinase pim-3 1
22266039 10.1016/j.bmcl.2011.12.130 Serine/threonine-protein kinase pim-2 1

Data from ChEMBL 36 via Core Engine