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Compound Detail

CHEMBL1516388

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CC(=O)O.Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1516388
Phase Preclinical
Structure Type MOL
InChI Key NIOHNDKHQHVLKA-UHFFFAOYSA-N
Parent Compound CHEMBL51483
Active Moiety CHEMBL51483
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

518.6
MW (Da)
6.38
ALogP
8
HBA
6
HBD
155.5
PSA (Ų)
0.13
QED
3
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H34O10
MW 578.61
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness 0.77

Activity Summary

IC50 9 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GroEL/GroES
CHEMBL4106139
 IC50 6.37 6.275 430.0 2
HSP60/HSP10
CHEMBL4106131
 IC50 5.92 5.92 1200.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.87 5.87 1355.7 1
Transitional endoplasmic reticulum ATPase
CHEMBL1075145
 IC50 5.27 5.0867 5386.0 3
Thiosulfate sulfurtransferase
CHEMBL4295835
 IC50 4.96 4.96 11000.0 1
Unchecked
CHEMBL612545
 IC50 4.32 4.32 48000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GroEL/GroES IC50 = 430.0 nM 6.37 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 30852084
GroEL/GroES IC50 = 660.0 nM 6.18 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 30852084
HSP60/HSP10 IC50 = 1200.0 nM 5.92 Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co... 30852084
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 1355.69 nM 5.87 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
Transitional endoplasmic reticulum ATPase IC50 = 5386.0 nM 5.27 PUBCHEM_BIOASSAY: Dose response biochemical high throughput screening assay for ... -
Transitional endoplasmic reticulum ATPase IC50 = 6530.0 nM 5.18 Inhibition of human wild type VCP (1 to 806 residues) expressed in Escherichia c... 36490325
Thiosulfate sulfurtransferase IC50 = 11000.0 nM 4.96 Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodane... 30852084
Transitional endoplasmic reticulum ATPase IC50 = 15540.0 nM 4.81 PUBCHEM_BIOASSAY: Luminescence counterscreen assay for p97 inhibitors: Dose resp... -
Unchecked IC50 = 48000.0 nM 4.32 Inhibition of native soluble pig heart MDH assessed as reduction in MDH enzyme a... 30852084

Literature References

PubMed DOI Target Context # Activities
30852084 10.1016/j.bmcl.2019.02.028 Unchecked 5
30852084 10.1016/j.bmcl.2019.02.028 GroEL/GroES 4
30852084 10.1016/j.bmcl.2019.02.028 Thiosulfate sulfurtransferase 1
30852084 10.1016/j.bmcl.2019.02.028 HSP60/HSP10 1
30852084 10.1016/j.bmcl.2019.02.028 Chaperonin GroEL 1
36490325 10.1021/acs.jmedchem.2c00799 Transitional endoplasmic reticulum ATPase 1
36490325 10.1021/acs.jmedchem.2c00799 Huntingtin 1

Data from ChEMBL 36 via Core Engine