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Compound Detail

CHEMBL5180561

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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]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180561
Phase Preclinical
Structure Type MOL
InChI Key DQYLWHQNSWOCND-RWJZZKJESA-N
9
Targets
16
Activities
1
Assay Types
2
PK Parameters
12
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 2.81

Activity Summary

IC50 16 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 6.06 6.06 870.0 1
L02
CHEMBL4296457
 IC50 5.88 5.88 1317.0 1
SW-620
CHEMBL612262
 IC50 5.76 5.76 1725.0 1
HCT-116
CHEMBL394
 IC50 5.71 5.71 1952.0 1
MDA-MB-231
CHEMBL400
 IC50 5.71 5.71 1973.0 1
NCI-H1975
CHEMBL614348
 IC50 5.69 5.3683 2038.0 6
HT-29
CHEMBL384
 IC50 5.66 5.66 2190.0 1
HUVEC
CHEMBL613979
 IC50 5.5 5.2033 3170.0 3
HaCaT
CHEMBL614392
 IC50 5.18 5.18 6544.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 52063.48 ng.hr.mL-1 Mus musculus
T1/2 0.32 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 870.0 nM 6.06 Cytotoxicity against human NCI-H460 cells incubated for 72 hrs by MTT assay 35617856
L02 IC50 = 1317.0 nM 5.88 Cytotoxicity against human L02 cells incubated for 72 hrs by MTT assay 35617856
SW-620 IC50 = 1725.0 nM 5.76 Cytotoxicity against human SW-620 cells incubated for 72 hrs by MTT assay 35617856
MDA-MB-231 IC50 = 1973.0 nM 5.71 Cytotoxicity against human MDA-MB-231 cells incubated for 72 hrs by MTT assay 35617856
HCT-116 IC50 = 1952.0 nM 5.71 Cytotoxicity against human HCT-116 cells incubated for 72 hrs by MTT assay 35617856
NCI-H1975 IC50 = 2038.0 nM 5.69 Cytotoxicity against human NCI-H1975 cells incubated for 72 hrs by MTT assay 35617856
HT-29 IC50 = 2190.0 nM 5.66 Cytotoxicity against human HT-29 cells incubated for 72 hrs by MTT assay 35617856
NCI-H1975 IC50 = 2442.0 nM 5.61 Cytotoxicity against human NCI-H1975 cells transfected with OE overexpressing Gl... 35617856
NCI-H1975 IC50 = 2870.0 nM 5.54 Cytotoxicity against Glut1 knocked down human NCI-H1975 cells transfected with K... 35617856
HUVEC IC50 = 3170.0 nM 5.5 Cytotoxicity against HUVEC transfected with OE overexpressing Glut1assessed as d... 35617856
NCI-H1975 IC50 = 5266.0 nM 5.28 Cytotoxicity against human NCI-H1975 cells transfected with OE V overexpressing ... 35617856
HaCaT IC50 = 6544.0 nM 5.18 Cytotoxicity against human HaCaT cells incubated for 72 hrs by MTT assay 35617856
NCI-H1975 IC50 = 7006.0 nM 5.16 Cytotoxicity against Glut1 knocked down human NCI-H1975 cells transfected with K... 35617856
HUVEC IC50 = 8554.0 nM 5.07 Cytotoxicity against HUVEC incubated for 72 hrs by MTT assay 35617856
HUVEC IC50 = 9220.0 nM 5.04 Cytotoxicity against HUVEC transfected with OE V overexpressing Glut1assessed as... 35617856
NCI-H1975 IC50 = 11610.0 nM 4.93 Cytotoxicity against Glut1 knocked down human NCI-H1975 cells transfected with K... 35617856

Literature References

PubMed DOI Target Context # Activities
35617856 10.1016/j.ejmech.2022.114463 ADMET 23
35617856 10.1016/j.ejmech.2022.114463 NCI-H460 20
35617856 10.1016/j.ejmech.2022.114463 NCI-H1975 6
35617856 10.1016/j.ejmech.2022.114463 HUVEC 3
35617856 10.1016/j.ejmech.2022.114463 Unchecked 2
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 L02 1
35617856 10.1016/j.ejmech.2022.114463 HaCaT 1

Data from ChEMBL 36 via Core Engine