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Compound Detail

CHEMBL3715902

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C[C@H]1CCc2cc(-c3nc(Cl)nc4[nH]ccc34)ccc2N1C(=O)c1ccc(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3715902
Phase Preclinical
Structure Type MOL
InChI Key QTZREWXFIMJBHN-LBPRGKRZSA-N
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

434.9
MW (Da)
4.67
ALogP
5
HBA
3
HBD
102.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19ClN4O3
MW 434.88
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.57

Activity Summary

IC50 4 meas. best 6.87
Kd 1 meas. best 8.05
Ki 1 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 Kd 8.05 8.05 9.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 IC50 6.87 6.305 135.0 2
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 Ki 6.19 6.19 640.0 1
Pyruvate dehydrogenase kinase
CHEMBL2096665
 IC50 6.0 6.0 1000.0 2

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 = 9.0 nM 8.05 Binding affinity to PDHK1 (unknown origin) by surface plasmon resonance method 28199108
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial IC50 = 135.0 nM 6.87 Inhibition of PDHK1 (unknown origin) assessed as decrease in phosphorylation of ... 28199108
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial Ki = 640.0 nM 6.19 Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) a... 28199108
Pyruvate dehydrogenase kinase IC50 = 1000.0 nM 6.0 Binding affinity to pyruvate dehydrogenase kinase (unknown origin) by VER-001603... -
Pyruvate dehydrogenase kinase IC50 = 1000.0 nM 6.0 Inhibition of pyruvate dehydrogenase kinase in human PC3 cells incubated for 90 ... -
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial IC50 = 1820.0 nM 5.74 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