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Compound Detail

CHEMBL1915448

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Clc1cc(OCCN2CCOCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1915448
Phase Preclinical
Structure Type MOL
InChI Key SHYCQJRIHDQKDV-UHFFFAOYSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

502.0
MW (Da)
4.68
ALogP
8
HBA
2
HBD
101.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24ClN7O2
MW 501.98
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.58

Activity Summary

IC50 6 meas. best 8.7
EC50 5 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 8.7 8.7 2.0 2
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 8.15 8.0 7.0 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.77 7.77 17.0 1
Bcl2-associated agonist of cell death
CHEMBL3817
 EC50 7.3 7.3 50.0 1
MV4-11
CHEMBL613835
 EC50 7.3 7.3 50.0 1
MIA PaCa-2
CHEMBL614725
 EC50 7.3 7.3 50.0 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
 IC50 6.92 6.92 120.0 1
K562
CHEMBL385
 EC50 5.72 5.72 1900.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 EC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 IC50 = 2.0 nM 8.7 Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometr... 21982499
Serine/threonine-protein kinase pim-1 IC50 = 2.0 nM 8.7 Inhibition of PIM1 using KKRNRTLTV as substrate by millipore assay in the presen... 21982499
Serine/threonine-protein kinase pim-2 IC50 = 7.0 nM 8.15 Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometr... 21982499
Serine/threonine-protein kinase pim-2 IC50 = 14.0 nM 7.85 Inhibition of PIM2 by millipore assay in the presence of 15 uM [ATP] 21982499
Receptor-type tyrosine-protein kinase FLT3 IC50 = 17.0 nM 7.77 Inhibition of FLT3 using EAIYAAPFAKKK as substrate by radiometric assay in the p... 21982499
Bcl2-associated agonist of cell death EC50 = 50.0 nM 7.3 Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as p... 21982499
MV4-11 EC50 = 50.0 nM 7.3 Antiproliferative activity against human MV411 cells assessed as cell viability ... 21982499
MIA PaCa-2 EC50 = 50.0 nM 7.3 Antiproliferative activity against human MIAPaCa2 cells assessed as cell viabili... 21982499
Serine/threonine-protein kinase pim-3 IC50 = 120.0 nM 6.92 Inhibition of PIM3 using RSRHSSYPAGT as substrate by radiometric assay in the pr... 21982499
K562 EC50 = 1900.0 nM 5.72 Antiproliferative activity against human K562 cells assessed as cell viability a... 21982499
Receptor-type tyrosine-protein kinase FLT3 EC50 = 6000.0 nM 5.22 Inhibition of FLT3 phosphorylation at Tyr591 in human MV-4-11 cells assessed as ... 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