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Compound Detail

CHEMBL1915645

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CNC(=O)c1cccc2c1nc(Nc1cccc(OC)c1Cl)c1ccncc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1915645
Phase Preclinical
Structure Type MOL
InChI Key IUFOLPOPTPIBRL-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

392.9
MW (Da)
4.55
ALogP
5
HBA
2
HBD
76.1
PSA (Ų)
0.50
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 C21H17ClN4O2
MW 392.85
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.03

Activity Summary

EC50 6 meas. best 7.0
IC50 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 8.3 8.3 5.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 8.0 8.0 10.0 1
Bcl2-associated agonist of cell death
CHEMBL3817
 EC50 7.0 7.0 100.0 1
K562
CHEMBL385
 EC50 6.62 6.62 240.0 1
PC-3
CHEMBL390
 EC50 6.38 6.38 420.0 1
MIA PaCa-2
CHEMBL614725
 EC50 6.01 6.01 970.0 1
MDA-MB-231
CHEMBL400
 EC50 5.72 5.72 1900.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 EC50 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-2 IC50 = 5.0 nM 8.3 Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometr... 21982499
Serine/threonine-protein kinase pim-1 IC50 = 10.0 nM 8.0 Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometr... 21982499
Bcl2-associated agonist of cell death EC50 = 100.0 nM 7.0 Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as p... 21982499
K562 EC50 = 240.0 nM 6.62 Antiproliferative activity against human K562 cells assessed as cell viability a... 21982499
PC-3 EC50 = 420.0 nM 6.38 Antiproliferative activity against human PC3 cells assessed as cell viability af... 21982499
MIA PaCa-2 EC50 = 970.0 nM 6.01 Antiproliferative activity against human MIAPaCa2 cells assessed as cell viabili... 21982499
MDA-MB-231 EC50 = 1900.0 nM 5.72 Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... 21982499
Receptor-type tyrosine-protein kinase FLT3 EC50 = 4400.0 nM 5.36 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 1
21982499 10.1016/j.bmcl.2011.09.059 Serine/threonine-protein kinase pim-2 1
21982499 10.1016/j.bmcl.2011.09.059 Unchecked 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

Data from ChEMBL 36 via Core Engine