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Compound Detail

CHEMBL43136

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CCCCCC[C@H](O)CCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3C[C@H](C)OC3=O)O2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43136
Phase Preclinical
Structure Type MOL
InChI Key SKLZKDSSSZNRDJ-BWDLWKDKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

624.9
MW (Da)
7.94
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

First in Class Prodrug

Extended Properties

Molecular Formula C37H68O7
MW 624.94
Aromatic Rings 0
Heavy Atoms 44
NP-Likeness 1.49

Activity Summary

EC50 2 meas. best 10.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 EC50 10.8 10.8 0.0 1
Vero
CHEMBL391
 EC50 7.8 7.8 16.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET EC50 = 0.016 nM 10.8 Cytotoxic activity against human epidermoid carcinoma cells (KB) 10780917
Vero EC50 = 16.0 nM 7.8 Cytotoxic activity against african green monkey (Cercopithecus aethiops) kidney ... 10780917

Literature References

PubMed DOI Target Context # Activities
10780917 10.1021/jm990568m ADMET 1
10780917 10.1021/jm990568m Vero 1
10780917 10.1021/jm990568m L1210 1

Data from ChEMBL 36 via Core Engine