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Compound Detail

CHEMBL3731789

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CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3731789
Phase Preclinical
Structure Type MOL
InChI Key ZFKNKAYLMPNXQG-UHFFFAOYSA-N
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

518.6
MW (Da)
5.16
ALogP
6
HBA
2
HBD
106.9
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H26N4O4
MW 518.57
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.14

Activity Summary

IC50 3 meas. best 8.0
Ki 2 meas. best 7.58
Kd 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 Kd 9.0 9.0 1.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 IC50 8.0 6.8167 10.0 3
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 Ki 7.58 7.58 26.0 1
Heat shock protein HSP 90-alpha
CHEMBL3880
 Ki 5.99 5.99 1020.0 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 Kd = 1.0 nM 9.0 Binding affinity to PDHK1 (unknown origin) by surface plasmon resonance method 28199108
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial IC50 = 10.0 nM 8.0 Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated f... -
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial Ki = 26.0 nM 7.58 Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) a... 28199108
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial IC50 = 62.7 nM 7.2 Inhibition of PDHK1 (unknown origin) assessed as decrease in phosphorylation of ... 28199108
Heat shock protein HSP 90-alpha Ki = 1020.0 nM 5.99 Displacement of fluorescein-labelled VER160364 from HSP90A (unknown origin) afte... 28199108
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial IC50 = 5650.0 nM 5.25 Inhibition of PDHK1 in human PC3 cells assessed as decrease in phosphorylation o... 28199108

Literature References

PubMed DOI Target Context # Activities
28199108 10.1021/acs.jmedchem.6b01478 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 5
28199108 10.1021/acs.jmedchem.6b01478 Heat shock protein HSP 90-alpha 1
28199108 10.1021/acs.jmedchem.6b01478 Heat shock protein HSP90 1
28199108 10.1021/acs.jmedchem.6b01478 PC-3 1

Data from ChEMBL 36 via Core Engine