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Compound Detail

CHEMBL4518492

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NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CCCO3)n([C@H]3CCCNC3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4518492
Phase Preclinical
Structure Type MOL
InChI Key ITQFRPBHRRDOKY-PXYINDEMSA-N
5
Targets
11
Activities
3
Assay Types
7
PK Parameters
7
Publications
0
Known Names

Molecular Properties

407.3
MW (Da)
2.90
ALogP
5
HBA
2
HBD
82.2
PSA (Ų)
0.75
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 C19H20Cl2N4O2
MW 407.30
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.41

Activity Summary

IC50 6 meas. best 8.66
EC50 4 meas. best 7.16
Ki 1 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 8.89 8.89 1.3 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 8.66 8.51 2.2 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 8.3 8.15 5.0 2
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 8.13 7.905 7.4 2
Serine/threonine-protein kinase PIM
CHEMBL3559682
 EC50 7.16 7.01 69.0 2
KG-1
CHEMBL612264
 EC50 7.04 6.845 91.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 324.0 ng.hr.mL-1 Rattus norvegicus
AUC 326.0 ng.hr.mL-1 Rattus norvegicus
CL 150.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 132.58 nM Rattus norvegicus
F 30.0 % Rattus norvegicus
T1/2 2.32 hr Rattus norvegicus
T1/2 3.63 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 Ki = 1.3 nM 8.89 Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation... 30553737
Serine/threonine-protein kinase pim-1 IC50 = 2.2 nM 8.66 Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation... 30553737
Serine/threonine-protein kinase pim-1 IC50 = 4.4 nM 8.36 Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation... 30553737
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 5.0 nM 8.3 Inhibition of human ERG 30553737
Serine/threonine-protein kinase pim-2 IC50 = 7.4 nM 8.13 Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation... 30553737
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 10.0 nM 8.0 Inhibition of human ERG 30553737
Serine/threonine-protein kinase pim-2 IC50 = 21.0 nM 7.68 Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation... 30553737
Serine/threonine-protein kinase PIM EC50 = 69.0 nM 7.16 Inhibition of PIM in human KG1 cells assessed as reduction in pS6 level 30553737
KG-1 EC50 = 91.0 nM 7.04 Antiproliferative activity against human KG1 cells 30553737
Serine/threonine-protein kinase PIM EC50 = 137.0 nM 6.86 Inhibition of PIM in human KG1 cells assessed as reduction in pS6 level 30553737
KG-1 EC50 = 223.0 nM 6.65 Antiproliferative activity against human KG1 cells 30553737

Literature References

PubMed DOI Target Context # Activities
30553737 10.1016/j.bmcl.2018.12.015 ADMET 14
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 No relevant target 2
30553737 10.1016/j.bmcl.2018.12.015 Voltage-gated inwardly rectifying potassium channel KCNH2 2

Data from ChEMBL 36 via Core Engine