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Compound Detail

CHEMBL1915438

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Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1915438
Phase Preclinical
Structure Type MOL
InChI Key WNOHFJIMKSDPHP-UHFFFAOYSA-N
9
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

372.8
MW (Da)
4.97
ALogP
5
HBA
2
HBD
79.4
PSA (Ų)
0.44
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 C20H13ClN6
MW 372.82
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -1.34

Activity Summary

IC50 7 meas. best 9.0
EC50 6 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 9.0 8.5333 1.0 3
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 8.22 8.22 6.0 2
Bcl2-associated agonist of cell death
CHEMBL3817
 EC50 7.52 7.52 30.0 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
 IC50 7.07 7.07 86.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.98 6.98 104.0 1
MDA-MB-231
CHEMBL400
 EC50 6.54 6.54 290.0 1
MIA PaCa-2
CHEMBL614725
 EC50 6.52 6.52 300.0 1
K562
CHEMBL385
 EC50 5.99 5.99 1030.0 1
PC-3
CHEMBL390
 EC50 5.91 5.91 1240.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 EC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 IC50 = 1.0 nM 9.0 Inhibition of PIM1 using KKRNRTLTV as substrate by millipore assay in the presen... 21982499
Serine/threonine-protein kinase pim-1 IC50 = 5.0 nM 8.3 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 human recombinant PIM1 in presence of ATP by ELISA based spectroph... 28760531
Serine/threonine-protein kinase pim-2 IC50 = 6.0 nM 8.22 Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometr... 21982499
Serine/threonine-protein kinase pim-2 IC50 = 6.0 nM 8.22 Inhibition of PIM2 by millipore assay in the presence of 15 uM [ATP] 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
Serine/threonine-protein kinase pim-3 IC50 = 86.0 nM 7.07 Inhibition of PIM3 using RSRHSSYPAGT as substrate by radiometric assay in the pr... 21982499
Receptor-type tyrosine-protein kinase FLT3 IC50 = 104.0 nM 6.98 Inhibition of FLT3 using EAIYAAPFAKKK as substrate by radiometric assay in the p... 21982499
MDA-MB-231 EC50 = 290.0 nM 6.54 Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... 21982499
MIA PaCa-2 EC50 = 300.0 nM 6.52 Antiproliferative activity against human MIAPaCa2 cells assessed as cell viabili... 21982499
K562 EC50 = 1030.0 nM 5.99 Antiproliferative activity against human K562 cells assessed as cell viability a... 21982499
PC-3 EC50 = 1240.0 nM 5.91 Antiproliferative activity against human PC3 cells assessed as cell viability af... 21982499
Receptor-type tyrosine-protein kinase FLT3 EC50 = 4800.0 nM 5.32 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 Epidermal growth factor receptor 5
21982499 10.1016/j.bmcl.2011.09.059 Receptor-type tyrosine-protein kinase FLT3 4
21982499 10.1016/j.bmcl.2011.09.059 Serine/threonine-protein kinase pim-2 3
21982499 10.1016/j.bmcl.2011.09.059 Serine/threonine-protein kinase pim-1 3
21982499 10.1016/j.bmcl.2011.09.059 Mast/stem cell growth factor receptor Kit 3
21982499 10.1016/j.bmcl.2011.09.059 Unchecked 2
21982499 10.1016/j.bmcl.2011.09.059 Platelet-derived growth factor receptor alpha 2
21982499 10.1016/j.bmcl.2011.09.059 Serine/threonine-protein kinase pim-3 2
21982499 10.1016/j.bmcl.2011.09.059 Ribosomal protein S6 kinase alpha-2 1
21982499 10.1016/j.bmcl.2011.09.059 High affinity nerve growth factor receptor 1
21982499 10.1016/j.bmcl.2011.09.059 Interleukin-1 receptor-associated kinase 4 1
21982499 10.1016/j.bmcl.2011.09.059 Ribosomal protein S6 kinase alpha-1 1
21982499 10.1016/j.bmcl.2011.09.059 Ribosomal protein S6 kinase alpha-6 1
21982499 10.1016/j.bmcl.2011.09.059 Maternal embryonic leucine zipper kinase 1
21982499 10.1016/j.bmcl.2011.09.059 Ribosomal protein S6 kinase alpha-3 1
21982499 10.1016/j.bmcl.2011.09.059 Casein kinase I isoform gamma-2 1
21982499 10.1016/j.bmcl.2011.09.059 Vascular endothelial growth factor receptor 3 1
28760531 10.1016/j.bmc.2017.07.036 Serine/threonine-protein kinase pim-1 1
21982499 10.1016/j.bmcl.2011.09.059 Homeodomain-interacting protein kinase 3 1
21982499 10.1016/j.bmcl.2011.09.059 Homeodomain-interacting protein kinase 2 1

Data from ChEMBL 36 via Core Engine