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Compound Detail

CHEMBL4466764

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NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3COCCO3)n([C@H]3CCCNC3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4466764
Phase Preclinical
Structure Type MOL
InChI Key NFWRERNMTFKQTQ-PXYINDEMSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

423.3
MW (Da)
2.13
ALogP
6
HBA
2
HBD
91.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20Cl2N4O3
MW 423.30
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.54

Activity Summary

IC50 5 meas. best 8.85
EC50 4 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 8.85 8.85 1.4 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 8.64 8.64 2.3 2
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 8.22 8.14 6.0 2
Serine/threonine-protein kinase PIM
CHEMBL3559682
 EC50 7.16 7.09 70.0 2
KG-1
CHEMBL612264
 EC50 7.11 6.9 77.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1.4 nM 8.85 Inhibition of human ERG 30553737
Serine/threonine-protein kinase pim-1 IC50 = 2.3 nM 8.64 Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation... 30553737
Serine/threonine-protein kinase pim-1 IC50 = 2.3 nM 8.64 Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation... 30553737
Serine/threonine-protein kinase pim-2 IC50 = 6.0 nM 8.22 Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation... 30553737
Serine/threonine-protein kinase pim-2 IC50 = 8.8 nM 8.06 Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation... 30553737
Serine/threonine-protein kinase PIM EC50 = 70.0 nM 7.16 Inhibition of PIM in human KG1 cells assessed as reduction in pS6 level 30553737
KG-1 EC50 = 77.0 nM 7.11 Antiproliferative activity against human KG1 cells 30553737
Serine/threonine-protein kinase PIM EC50 = 95.0 nM 7.02 Inhibition of PIM in human KG1 cells assessed as reduction in pS6 level 30553737
KG-1 EC50 = 203.0 nM 6.69 Antiproliferative activity against human KG1 cells 30553737

Literature References

PubMed DOI Target Context # Activities
30553737 10.1016/j.bmcl.2018.12.015 ADMET 6
30553737 10.1016/j.bmcl.2018.12.015 Voltage-gated inwardly rectifying potassium channel KCNH2 3
30553737 10.1016/j.bmcl.2018.12.015 Serine/threonine-protein kinase pim-1 2
30553737 10.1016/j.bmcl.2018.12.015 Serine/threonine-protein kinase pim-2 2
30553737 10.1016/j.bmcl.2018.12.015 Serine/threonine-protein kinase PIM 2
30553737 10.1016/j.bmcl.2018.12.015 KG-1 2

Data from ChEMBL 36 via Core Engine