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Compound Detail

CHEMBL4583118

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NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CNCCO3)n([C@H]3CCCNC3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4583118
Phase Preclinical
Structure Type MOL
InChI Key UAFYSVAOAUUNBN-PXYINDEMSA-N
5
Targets
10
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

422.3
MW (Da)
1.71
ALogP
6
HBA
3
HBD
94.2
PSA (Ų)
0.64
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 C19H21Cl2N5O2
MW 422.32
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.44

Activity Summary

IC50 5 meas. best 8.85
EC50 4 meas. best 7.29
Ki 1 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 9.05 9.05 0.9 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 8.85 8.7 1.4 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 8.22 8.22 6.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 8.21 8.165 6.1 2
Serine/threonine-protein kinase PIM
CHEMBL3559682
 EC50 7.29 6.92 51.0 2
KG-1
CHEMBL612264
 EC50 6.71 6.575 197.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 Ki = 0.9 nM 9.05 Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation... 30553737
Serine/threonine-protein kinase pim-1 IC50 = 1.4 nM 8.85 Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation... 30553737
Serine/threonine-protein kinase pim-1 IC50 = 2.8 nM 8.55 Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation... 30553737
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 6.0 nM 8.22 Inhibition of human ERG 30553737
Serine/threonine-protein kinase pim-2 IC50 = 6.1 nM 8.21 Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation... 30553737
Serine/threonine-protein kinase pim-2 IC50 = 7.6 nM 8.12 Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation... 30553737
Serine/threonine-protein kinase PIM EC50 = 51.0 nM 7.29 Inhibition of PIM in human KG1 cells assessed as reduction in pS6 level 30553737
KG-1 EC50 = 197.0 nM 6.71 Antiproliferative activity against human KG1 cells 30553737
Serine/threonine-protein kinase PIM EC50 = 283.0 nM 6.55 Inhibition of PIM in human KG1 cells assessed as reduction in pS6 level 30553737
KG-1 EC50 = 365.0 nM 6.44 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 Serine/threonine-protein kinase pim-1 3
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
30553737 10.1016/j.bmcl.2018.12.015 Voltage-gated inwardly rectifying potassium channel KCNH2 2

Data from ChEMBL 36 via Core Engine