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

CHEMBL3727843

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
Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN3CCCC3)cc2)C(=O)c2ccc(O)cc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3727843
Phase Preclinical
Structure Type MOL
InChI Key WJKWCGYIPOTSBR-UHFFFAOYSA-N
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

529.0
MW (Da)
5.96
ALogP
6
HBA
2
HBD
89.8
PSA (Ų)
0.29
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 C30H29ClN4O3
MW 529.04
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.16

Activity Summary

IC50 3 meas. best 8.0
Ki 2 meas. best 7.43
Kd 1 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 IC50 8.0 6.89 10.0 3
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 Ki 7.43 7.43 37.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 Kd 7.11 7.11 78.0 1
Heat shock protein HSP 90-alpha
CHEMBL3880
 Ki 5.49 5.49 3210.0 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 = 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 = 37.0 nM 7.43 Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) a... 28199108
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial Kd = 78.0 nM 7.11 Binding affinity to PDHK1 (unknown origin) by surface plasmon resonance method 28199108
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial IC50 = 101.0 nM 7.0 Inhibition of PDHK1 (unknown origin) assessed as decrease in phosphorylation of ... 28199108
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial IC50 = 2150.0 nM 5.67 Inhibition of PDHK1 in human PC3 cells assessed as decrease in phosphorylation o... 28199108
Heat shock protein HSP 90-alpha Ki = 3210.0 nM 5.49 Displacement of fluorescein-labelled VER160364 from HSP90A (unknown origin) afte... 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