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Compound Detail

CHEMBL1914471

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CNC(=O)c1cccc2c1nc(Nc1c(F)cccc1F)c1ccncc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1914471
Phase Preclinical
Structure Type MOL
InChI Key AKOHJQLWPFONMJ-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
4.16
ALogP
4
HBA
2
HBD
66.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14F2N4O
MW 364.36
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.18

Activity Summary

EC50 6 meas. best 7.52
IC50 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 8.7 8.7 2.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 7.89 7.89 13.0 1
MV4-11
CHEMBL613835
 EC50 7.52 7.52 30.0 1
K562
CHEMBL385
 EC50 6.82 6.82 150.0 1
PC-3
CHEMBL390
 EC50 6.57 6.57 270.0 1
MIA PaCa-2
CHEMBL614725
 EC50 6.44 6.44 360.0 1
MDA-MB-231
CHEMBL400
 EC50 6.23 6.23 590.0 1
Bcl2-associated agonist of cell death
CHEMBL3817
 EC50 6.12 6.12 760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-2 IC50 = 2.0 nM 8.7 Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometr... 21982499
Serine/threonine-protein kinase pim-1 IC50 = 13.0 nM 7.89 Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometr... 21982499
MV4-11 EC50 = 30.0 nM 7.52 Antiproliferative activity against human MV411 cells assessed as cell viability ... 21982499
K562 EC50 = 150.0 nM 6.82 Antiproliferative activity against human K562 cells assessed as cell viability a... 21982499
PC-3 EC50 = 270.0 nM 6.57 Antiproliferative activity against human PC3 cells assessed as cell viability af... 21982499
MIA PaCa-2 EC50 = 360.0 nM 6.44 Antiproliferative activity against human MIAPaCa2 cells assessed as cell viabili... 21982499
MDA-MB-231 EC50 = 590.0 nM 6.23 Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... 21982499
Bcl2-associated agonist of cell death EC50 = 760.0 nM 6.12 Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as p... 21982499

Literature References

PubMed DOI Target Context # Activities
21982499 10.1016/j.bmcl.2011.09.059 Serine/threonine-protein kinase pim-1 1
21982499 10.1016/j.bmcl.2011.09.059 Serine/threonine-protein kinase pim-2 1
21982499 10.1016/j.bmcl.2011.09.059 Unchecked 1
21982499 10.1016/j.bmcl.2011.09.059 Bcl2-associated agonist of cell death 1
21982499 10.1016/j.bmcl.2011.09.059 Receptor-type tyrosine-protein kinase FLT3 1
21982499 10.1016/j.bmcl.2011.09.059 MV4-11 1
21982499 10.1016/j.bmcl.2011.09.059 K562 1
21982499 10.1016/j.bmcl.2011.09.059 PC-3 1
21982499 10.1016/j.bmcl.2011.09.059 MDA-MB-231 1
21982499 10.1016/j.bmcl.2011.09.059 MIA PaCa-2 1

Data from ChEMBL 36 via Core Engine