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Compound Detail

CHEMBL1915633

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COc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1915633
Phase Preclinical
Structure Type MOL
InChI Key LIFFFTHJTYXQFZ-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

402.9
MW (Da)
4.97
ALogP
6
HBA
2
HBD
88.6
PSA (Ų)
0.41
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 C21H15ClN6O
MW 402.85
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -1.04

Activity Summary

EC50 5 meas. best 7.03
IC50 3 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 9.0 9.0 1.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 8.1 8.1 8.0 2
MV4-11
CHEMBL613835
 EC50 7.03 7.03 93.0 1
K562
CHEMBL385
 EC50 5.83 5.83 1470.0 1
Bcl2-associated agonist of cell death
CHEMBL3817
 EC50 5.8 5.8 1580.0 1
PC-3
CHEMBL390
 EC50 5.43 5.43 3680.0 1
MIA PaCa-2
CHEMBL614725
 EC50 5.17 5.17 6810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-2 IC50 = 1.0 nM 9.0 Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometr... 21982499
Serine/threonine-protein kinase pim-1 IC50 = 8.0 nM 8.1 Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometr... 21982499
Serine/threonine-protein kinase pim-1 IC50 = 8.0 nM 8.1 Inhibition of human recombinant PIM1 in presence of ATP by ELISA based spectroph... 28760531
MV4-11 EC50 = 93.0 nM 7.03 Antiproliferative activity against human MV411 cells assessed as cell viability ... 21982499
K562 EC50 = 1470.0 nM 5.83 Antiproliferative activity against human K562 cells assessed as cell viability a... 21982499
Bcl2-associated agonist of cell death EC50 = 1580.0 nM 5.8 Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as p... 21982499
PC-3 EC50 = 3680.0 nM 5.43 Antiproliferative activity against human PC3 cells assessed as cell viability af... 21982499
MIA PaCa-2 EC50 = 6810.0 nM 5.17 Antiproliferative activity against human MIAPaCa2 cells assessed as cell viabili... 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