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Compound Detail

CHEMBL1915641

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Fc1cc(OCCN2CCCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1915641
Phase Preclinical
Structure Type MOL
InChI Key WFKZLRQOFSFNJO-UHFFFAOYSA-N
9
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

469.5
MW (Da)
4.93
ALogP
7
HBA
2
HBD
91.8
PSA (Ų)
0.33
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 C26H24FN7O
MW 469.52
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.54

Activity Summary

IC50 6 meas. best 8.4
EC50 5 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 8.4 8.35 4.0 2
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 7.92 7.735 12.0 2
Serine/threonine-protein kinase pim-3
CHEMBL5407
 IC50 7.46 7.46 35.0 1
Bcl2-associated agonist of cell death
CHEMBL3817
 EC50 7.4 7.4 40.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.21 7.21 61.0 1
K562
CHEMBL385
 EC50 6.36 6.36 440.0 1
MIA PaCa-2
CHEMBL614725
 EC50 6.28 6.28 530.0 1
MDA-MB-231
CHEMBL400
 EC50 6.1 6.1 790.0 1
PC-3
CHEMBL390
 EC50 5.03 5.03 9260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 IC50 = 4.0 nM 8.4 Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometr... 21982499
Serine/threonine-protein kinase pim-1 IC50 = 5.0 nM 8.3 Inhibition of PIM1 using KKRNRTLTV as substrate by millipore assay in the presen... 21982499
Serine/threonine-protein kinase pim-2 IC50 = 12.0 nM 7.92 Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometr... 21982499
Serine/threonine-protein kinase pim-2 IC50 = 28.0 nM 7.55 Inhibition of PIM2 by millipore assay in the presence of 15 uM [ATP] 21982499
Serine/threonine-protein kinase pim-3 IC50 = 35.0 nM 7.46 Inhibition of PIM3 using RSRHSSYPAGT as substrate by radiometric assay in the pr... 21982499
Bcl2-associated agonist of cell death EC50 = 40.0 nM 7.4 Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as p... 21982499
Receptor-type tyrosine-protein kinase FLT3 IC50 = 61.0 nM 7.21 Inhibition of FLT3 using EAIYAAPFAKKK as substrate by radiometric assay in the p... 21982499
K562 EC50 = 440.0 nM 6.36 Antiproliferative activity against human K562 cells assessed as cell viability a... 21982499
MIA PaCa-2 EC50 = 530.0 nM 6.28 Antiproliferative activity against human MIAPaCa2 cells assessed as cell viabili... 21982499
MDA-MB-231 EC50 = 790.0 nM 6.1 Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... 21982499
PC-3 EC50 = 9260.0 nM 5.03 Antiproliferative activity against human PC3 cells assessed as cell viability af... 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 Receptor-type tyrosine-protein kinase FLT3 2
21982499 10.1016/j.bmcl.2011.09.059 Serine/threonine-protein kinase pim-3 1
21982499 10.1016/j.bmcl.2011.09.059 Bcl2-associated agonist of cell death 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