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Compound Detail

CHEMBL78764

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CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL78764
Phase Preclinical
Structure Type MOL
InChI Key HZLCGUXUOFWCCN-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

416.6
MW (Da)
4.85
ALogP
4
HBA
4
HBD
132.1
PSA (Ų)
0.21
QED
0
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H40O7
MW 416.56
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 0.79

Activity Summary

IC50 12 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.92 5.5375 1195.2 8
GroEL/GroES
CHEMBL4106139
 IC50 5.46 5.255 3500.0 2
HSP60/HSP10
CHEMBL4106131
 IC50 5.4 5.4 4000.0 1
Squalene synthase
CHEMBL3815
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1195.2 nM 5.92 PubChem BioAssay. SW480 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 1361.3 nM 5.87 PubChem BioAssay. SNU-C1 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 1362.1 nM 5.87 PubChem BioAssay. Colo320 viability from Cell TiterGlo-IC50. (Class of assay: ... -
Unchecked IC50 = 3482.2 nM 5.46 PubChem BioAssay. RKO viability from Cell TiterGlo-IC50. (Class of assay: conf... -
GroEL/GroES IC50 = 3500.0 nM 5.46 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 30852084
HSP60/HSP10 IC50 = 4000.0 nM 5.4 Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co... 30852084
Unchecked IC50 = 4099.6 nM 5.39 PubChem BioAssay. HT-29 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 4283.2 nM 5.37 PubChem BioAssay. DLD-1 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 4338.2 nM 5.36 PubChem BioAssay. GSK3B-pretreated HCT116 viability from Cell TiterGlo-IC50. (... -
Unchecked IC50 = 8684.7 nM 5.06 PubChem BioAssay. HCT116 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Squalene synthase IC50 = 9000.0 nM 5.05 In vitro inhibitory activity against rat squalene synthase -
GroEL/GroES IC50 = 8900.0 nM 5.05 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 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
- 10.1016/0960-894X(95)00419-T Squalene synthase 1
- 10.1016/0960-894X(95)00419-T Mus musculus 1
21421276 10.1016/j.ejmech.2011.02.068 RBL-2H3 1
27641467 10.1016/j.bmcl.2016.09.019 Translin-associated protein X 1
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

Data from ChEMBL 36 via Core Engine