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Compound Detail

CHEMBL5194306

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CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OC(=O)CCC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5194306
Phase Preclinical
Structure Type MOL
InChI Key YHXFTIPJJUHHFF-SWWWZHKDSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

622.6
MW (Da)
-1.22
ALogP
14
HBA
4
HBD
206.6
PSA (Ų)
0.15
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38O14
MW 622.62
Aromatic Rings 0
Heavy Atoms 44
NP-Likeness 2.78

Activity Summary

IC50 9 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.72 5.72 1904.0 1
L02
CHEMBL4296457
 IC50 5.67 5.67 2146.0 1
NCI-H1975
CHEMBL614348
 IC50 5.47 5.47 3421.0 1
SW-620
CHEMBL612262
 IC50 5.41 5.41 3855.0 1
NCI-H460
CHEMBL396
 IC50 5.39 5.39 4081.0 1
HaCaT
CHEMBL614392
 IC50 5.37 5.37 4295.0 1
MDA-MB-231
CHEMBL400
 IC50 5.36 5.36 4419.0 1
HT-29
CHEMBL384
 IC50 5.27 5.27 5374.0 1
HUVEC
CHEMBL613979
 IC50 5.25 5.25 5678.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 1904.0 nM 5.72 Cytotoxicity against human HCT-116 cells incubated for 72 hrs by MTT assay 35617856
L02 IC50 = 2146.0 nM 5.67 Cytotoxicity against human L02 cells incubated for 72 hrs by MTT assay 35617856
NCI-H1975 IC50 = 3421.0 nM 5.47 Cytotoxicity against human NCI-H1975 cells incubated for 72 hrs by MTT assay 35617856
SW-620 IC50 = 3855.0 nM 5.41 Cytotoxicity against human SW-620 cells incubated for 72 hrs by MTT assay 35617856
NCI-H460 IC50 = 4081.0 nM 5.39 Cytotoxicity against human NCI-H460 cells incubated for 72 hrs by MTT assay 35617856
HaCaT IC50 = 4295.0 nM 5.37 Cytotoxicity against human HaCaT cells incubated for 72 hrs by MTT assay 35617856
MDA-MB-231 IC50 = 4419.0 nM 5.36 Cytotoxicity against human MDA-MB-231 cells incubated for 72 hrs by MTT assay 35617856
HT-29 IC50 = 5374.0 nM 5.27 Cytotoxicity against human HT-29 cells incubated for 72 hrs by MTT assay 35617856
HUVEC IC50 = 5678.0 nM 5.25 Cytotoxicity against HUVEC incubated for 72 hrs by MTT assay 35617856

Literature References

PubMed DOI Target Context # Activities
35617856 10.1016/j.ejmech.2022.114463 NCI-H460 4
35617856 10.1016/j.ejmech.2022.114463 No relevant target 1
35617856 10.1016/j.ejmech.2022.114463 SW-620 1
35617856 10.1016/j.ejmech.2022.114463 MDA-MB-231 1
35617856 10.1016/j.ejmech.2022.114463 HCT-116 1
35617856 10.1016/j.ejmech.2022.114463 HT-29 1
35617856 10.1016/j.ejmech.2022.114463 NCI-H1975 1
35617856 10.1016/j.ejmech.2022.114463 HUVEC 1
35617856 10.1016/j.ejmech.2022.114463 L02 1
35617856 10.1016/j.ejmech.2022.114463 HaCaT 1

Data from ChEMBL 36 via Core Engine