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Compound Detail

CHEMBL4586099

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OCCOc1ccc(CN2CCN(Cc3ccc(F)c(F)c3)[C@@H](CCO)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4586099
Phase Preclinical
Structure Type MOL
InChI Key HMJJTMNNPGHSFP-IBGZPJMESA-N
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
2.40
ALogP
5
HBA
2
HBD
56.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28F2N2O3
MW 406.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.44

Activity Summary

IC50 4 meas. best 6.39
EC50 1 meas. best 5.45
Kd 1 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 IC50 6.39 6.39 410.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 Kd 6.02 6.02 950.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial
CHEMBL3861
 IC50 5.82 5.82 1500.0 1
NCI-H1975
CHEMBL614348
 EC50 5.45 5.45 3590.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial
CHEMBL3893
 IC50 5.41 5.41 3900.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial
CHEMBL4141
 IC50 5.17 5.17 6800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial IC50 = 410.0 nM 6.39 Inhibition of PDK1 (unknown origin) using PDC E1 as substrate measured after 30 ... 30568752
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial Kd = 950.0 nM 6.02 Binding affinity to PDK1 (unknown origin) by isothermal titration calorimetry 30568752
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial IC50 = 1500.0 nM 5.82 Inhibition of PDK2 (unknown origin) using PDC E1 as substrate measured after 30 ... 30568752
NCI-H1975 EC50 = 3590.0 nM 5.45 Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell prolife... 30568752
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial IC50 = 3900.0 nM 5.41 Inhibition of PDK3 (unknown origin) using PDC E1 as substrate measured after 30 ... 30568752
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial IC50 = 6800.0 nM 5.17 Inhibition of PDK4 (unknown origin) using PDC E1 as substrate measured after 30 ... 30568752

Literature References

PubMed DOI Target Context # Activities
30568752 10.1039/C8MD00453F [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 4
30568752 10.1039/C8MD00453F NCI-H1975 2
30568752 10.1039/C8MD00453F [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial 1
30568752 10.1039/C8MD00453F [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial 1
30568752 10.1039/C8MD00453F [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial 1
30568752 10.1039/C8MD00453F Pyruvate dehydrogenase kinase 1

Data from ChEMBL 36 via Core Engine