Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4450236

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(NCc1ccccc1-n1cccn1)c1cc(-c2ccccc2O)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4450236
Phase Preclinical
Structure Type MOL
InChI Key HXDBVTPEDLUQKF-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
2.90
ALogP
5
HBA
3
HBD
95.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N5O2
MW 359.39
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.97

Activity Summary

IC50 4 meas. best 6.21
EC50 1 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 IC50 6.21 6.21 620.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial
CHEMBL3861
 IC50 5.58 5.58 2600.0 1
NCI-H1975
CHEMBL614348
 EC50 5.37 5.37 4280.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial
CHEMBL3893
 IC50 5.32 5.32 4800.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial
CHEMBL4141
 IC50 5.06 5.06 8700.0 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 = 620.0 nM 6.21 Inhibition of PDK1 (unknown origin) using PDC E1 as substrate measured after 30 ... 30568752
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial IC50 = 2600.0 nM 5.58 Inhibition of PDK2 (unknown origin) using PDC E1 as substrate measured after 30 ... 30568752
NCI-H1975 EC50 = 4280.0 nM 5.37 Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell prolife... 30568752
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial IC50 = 4800.0 nM 5.32 Inhibition of PDK3 (unknown origin) using PDC E1 as substrate measured after 30 ... 30568752
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial IC50 = 8700.0 nM 5.06 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 3
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