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Compound Detail

CHEMBL506914

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CCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL506914
Phase Preclinical
Structure Type MOL
InChI Key MBABCNBNDNGODA-ATKFXYBLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

622.9
MW (Da)
7.86
ALogP
7
HBA
3
HBD
105.5
PSA (Ų)
0.07
QED
2
Ro5 Violations
25
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C37H66O7
MW 622.93
Aromatic Rings 0
Heavy Atoms 44
NP-Likeness 1.82

Activity Summary

IC50 2 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 8.25 8.25 5.6 1
Unchecked
CHEMBL612545
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 5.6 nM 8.25 Cytotoxicity against human HCT116 cells 18975929
Unchecked IC50 = 2500.0 nM 5.6 Inhibition of bovine heart mitochondrial complex1 activity 18975929

Literature References

PubMed DOI Target Context # Activities
18975929 10.1021/jm801028c NON-PROTEIN TARGET 4
18975929 10.1021/jm801028c L1210 3
18975929 10.1021/jm801028c MC-38 3
18975929 10.1021/jm801028c HCT-116 2
18975929 10.1021/jm801028c Unchecked 1
18975929 10.1021/jm801028c CCRF-CEM 1

Data from ChEMBL 36 via Core Engine