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Compound Detail

CHEMBL1915449

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CN1CCN(c2ccc(Nc3nc4c(-c5nnc[nH]5)cccc4c4cnccc34)c(Cl)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1915449
Phase Preclinical
Structure Type MOL
InChI Key QOXRIMBHHVXCFG-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

471.0
MW (Da)
4.72
ALogP
7
HBA
2
HBD
85.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23ClN8
MW 470.97
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.51

Activity Summary

EC50 5 meas. best 7.52
IC50 3 meas. best 8.7

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 7.92 7.92 12.0 1
Bcl2-associated agonist of cell death
CHEMBL3817
 EC50 7.52 7.52 30.0 1
K562
CHEMBL385
 EC50 6.19 6.19 650.0 1
MIA PaCa-2
CHEMBL614725
 EC50 5.82 5.82 1500.0 1
MDA-MB-231
CHEMBL400
 EC50 5.53 5.53 2940.0 1
PC-3
CHEMBL390
 EC50 5.44 5.44 3660.0 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 human recombinant PIM1 in presence of ATP by ELISA based spectroph... 28760531
Serine/threonine-protein kinase pim-2 IC50 = 12.0 nM 7.92 Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometr... 21982499
Bcl2-associated agonist of cell death EC50 = 30.0 nM 7.52 Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as p... 21982499
K562 EC50 = 650.0 nM 6.19 Antiproliferative activity against human K562 cells assessed as cell viability a... 21982499
MIA PaCa-2 EC50 = 1500.0 nM 5.82 Antiproliferative activity against human MIAPaCa2 cells assessed as cell viabili... 21982499
MDA-MB-231 EC50 = 2940.0 nM 5.53 Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... 21982499
PC-3 EC50 = 3660.0 nM 5.44 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 1
21982499 10.1016/j.bmcl.2011.09.059 Serine/threonine-protein kinase pim-2 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
28760531 10.1016/j.bmc.2017.07.036 Serine/threonine-protein kinase pim-1 1

Data from ChEMBL 36 via Core Engine