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Compound Detail

CHEMBL3085427

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CCCCCC[C@H](O)CCC[C@H](OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)OC(C)=O)O2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3085427
Phase Preclinical
Structure Type MOL
InChI Key KSDLEOMPMKKCFC-ZZUJIWRJSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

827.1
MW (Da)
6.25
ALogP
13
HBA
5
HBD
190.7
PSA (Ų)
0.04
QED
3
Ro5 Violations
29
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H78O13
MW 827.11
Aromatic Rings 0
Heavy Atoms 58
NP-Likeness 1.85

Activity Summary

EC50 3 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 EC50 6.44 6.44 360.0 1
Vero
CHEMBL391
 EC50 5.92 5.92 1210.0 1
L1210
CHEMBL386
 EC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET EC50 = 360.0 nM 6.44 Cytotoxic activity against human epidermoid carcinoma cells (KB) 10780917
Vero EC50 = 1210.0 nM 5.92 Cytotoxic activity against african green monkey (Cercopithecus aethiops) kidney ... 10780917
L1210 EC50 = 50000.0 nM 4.3 Cytotoxic activity against mouse lymphocytic leukemia cells (L1210) 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