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Compound Detail

CHEMBL443124

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C[C@H]1[C@H](O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL443124
Phase Preclinical
Structure Type MOL
InChI Key DFPBBOCDGYBNBR-XJTFWBONSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

550.7
MW (Da)
5.42
ALogP
9
HBA
0
HBD
83.1
PSA (Ų)
0.42
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H46O9
MW 550.69
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 2.09

Activity Summary

IC50 3 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.44 5.0433 3600.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 3600.0 nM 5.44 Cytotoxicity against human CFUGM 17618015
NON-PROTEIN TARGET IC50 = 3600.0 nM 5.44 Cytotoxicity against mouse Ehrlich Ascites carcinoma by MMT assay 17618015
NON-PROTEIN TARGET IC50 = 55600.0 nM 4.25 Cytotoxicity against mouse Ehrlich Ascites carcinoma by clonogenic assay 17618015

Literature References

PubMed DOI Target Context # Activities
17618015 10.1016/j.ejmech.2007.04.019 NON-PROTEIN TARGET 9
17618015 10.1016/j.ejmech.2007.04.019 HT-29 1
17618015 10.1016/j.ejmech.2007.04.019 786-0 1
17618015 10.1016/j.ejmech.2007.04.019 HCT-116 1
17618015 10.1016/j.ejmech.2007.04.019 A549 1
17618015 10.1016/j.ejmech.2007.04.019 NCI-H460 1
17618015 10.1016/j.ejmech.2007.04.019 U-251 1
17618015 10.1016/j.ejmech.2007.04.019 SNB-75 1
17618015 10.1016/j.ejmech.2007.04.019 SNB-19 1
17618015 10.1016/j.ejmech.2007.04.019 SF-295 1
17618015 10.1016/j.ejmech.2007.04.019 SW-620 1
17618015 10.1016/j.ejmech.2007.04.019 KM12 1
17618015 10.1016/j.ejmech.2007.04.019 HCT-15 1
17618015 10.1016/j.ejmech.2007.04.019 HCC 2998 1
17618015 10.1016/j.ejmech.2007.04.019 COLO 205 1
17618015 10.1016/j.ejmech.2007.04.019 NCI-H322M 1
17618015 10.1016/j.ejmech.2007.04.019 NCI-H23 1
17618015 10.1016/j.ejmech.2007.04.019 HOP-62 1
17618015 10.1016/j.ejmech.2007.04.019 EKVX 1
17618015 10.1016/j.ejmech.2007.04.019 MOLT-4 1

Data from ChEMBL 36 via Core Engine