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Compound Detail

CHEMBL539908

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C[C@@H]1O[C@@H](OC[C@@H]2[C@@H](O)C[C@H](O)[C@]3(C)[C@H]4CC=C5[C@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@@H]23)[C@H](O)[C@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL539908
Phase Preclinical
Structure Type MOL
InChI Key DCZZMOKZJIBKQP-DBQYPUSDSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

620.8
MW (Da)
3.64
ALogP
8
HBA
6
HBD
156.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C35H56O9
MW 620.82
Aromatic Rings 0
Heavy Atoms 44
NP-Likeness 3.11

Activity Summary

IC50 3 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 4.94 4.94 11600.0 1
MCF7
CHEMBL387
 IC50 4.61 4.61 24700.0 1
HCT-116
CHEMBL394
 IC50 4.49 4.49 32700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 11600.0 nM 4.94 Cytotoxicity against human KB cells 19572612
MCF7 IC50 = 24700.0 nM 4.61 Cytotoxicity against human MCF7 cells 19572612
HCT-116 IC50 = 32700.0 nM 4.49 Cytotoxicity against human HCT116 cells 19572612

Literature References

PubMed DOI Target Context # Activities
19572612 10.1021/np900192r KB 1
19572612 10.1021/np900192r MCF7 1
19572612 10.1021/np900192r HCT-116 1
19572612 10.1021/np900192r Bcl-2-like protein 1 1
19572612 10.1021/np900192r L1210 1

Data from ChEMBL 36 via Core Engine