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Compound Detail

CHEMBL4163767

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C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3[C@H](O[C@@H](CCCCC)CCCCCCC(=O)CCC(=O)OC[C@@H](O2)[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H](C)[C@H](OC(C)=O)[C@@H]3O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4163767
Phase Preclinical
Structure Type MOL
InChI Key MNCQJKBLIYSVOV-OLIVZKOESA-N
12
Targets
21
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

831.0
MW (Da)
5.21
ALogP
15
HBA
2
HBD
199.7
PSA (Ų)
0.13
QED
3
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C44H62O15
MW 830.97
Aromatic Rings 1
Heavy Atoms 59
NP-Likeness 1.88

Activity Summary

IC50 21 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 8.59 8.3767 2.6 3
HT-29
CHEMBL384
 IC50 8.38 8.38 4.2 1
MCF-10A
CHEMBL614321
 IC50 8.29 8.28 5.1 2
Jurkat
CHEMBL397
 IC50 8.21 8.21 6.1 2
MDA-MB-231
CHEMBL400
 IC50 8.19 8.1633 6.5 3
L929
CHEMBL612267
 IC50 8.13 8.13 7.4 1
MDA-MB-435
CHEMBL614697
 IC50 8.03 8.03 9.4 1
Unchecked
CHEMBL612545
 IC50 7.89 7.89 12.9 1
HeLa
CHEMBL399
 IC50 7.79 7.79 16.4 2
NIH3T3
CHEMBL614822
 IC50 7.78 7.78 16.8 1
MCF7
CHEMBL387
 IC50 7.44 7.3867 36.4 3
A2780
CHEMBL614004
 IC50 7.44 7.44 36.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 2.6 nM 8.59 Cytotoxicity against human U937 cells after 72 hrs 29291442
HT-29 IC50 = 4.2 nM 8.38 Cytotoxicity against human HT-29 cells after 72 hrs 29291442
MCF-10A IC50 = 5.1 nM 8.29 Cytotoxicity against human MCF10A cells assessed as reduction in cell viability ... 29291442
U-937 IC50 = 5.4 nM 8.27 Antiproliferative activity against human U937 cells 28465102
U-937 IC50 = 5.4 nM 8.27 Cytotoxicity against human U-937 cells assessed as cell growth inhibition incuba... 29126728
MCF-10A IC50 = 5.4 nM 8.27 Cytotoxicity against human MCF-10A cells assessed as cell growth inhibition incu... 29126728
Jurkat IC50 = 6.1 nM 8.21 Antiproliferative activity against human Jurkat cells 28465102
Jurkat IC50 = 6.1 nM 8.21 Cytotoxicity against human Jurkat cells assessed as cell growth inhibition incub... 29126728
MDA-MB-231 IC50 = 6.5 nM 8.19 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by alamar... 28465102
MDA-MB-231 IC50 = 6.5 nM 8.19 Cytotoxicity against human MDA-MB-231 cells assessed as cell growth inhibition i... 29126728
L929 IC50 = 7.4 nM 8.13 Cytotoxicity against mouse L929 cells after 72 hrs 29291442
MDA-MB-231 IC50 = 7.7 nM 8.11 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 29291442
MDA-MB-435 IC50 = 9.4 nM 8.03 Cytotoxicity against human MDA-MB-435 cells after 72 hrs 29291442
Unchecked IC50 = 12.9 nM 7.89 Cytotoxicity against human H522-T1 cells after 72 hrs 29291442
HeLa IC50 = 16.4 nM 7.79 Antiproliferative activity against human HeLa cells 28465102
HeLa IC50 = 16.4 nM 7.79 Cytotoxicity against human HeLa cells assessed as cell growth inhibition incubat... 29126728
NIH3T3 IC50 = 16.8 nM 7.78 Cytotoxicity against mouse NIH/3T3 cells assessed as cell growth inhibition incu... 29126728
A2780 IC50 = 36.0 nM 7.44 Cytotoxicity against human A2780 cells after 72 hrs 29291442
MCF7 IC50 = 36.4 nM 7.44 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 29291442
MCF7 IC50 = 43.7 nM 7.36 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 28465102

Literature References

PubMed DOI Target Context # Activities
28465102 10.1016/j.bmcl.2017.04.065 MCF7 2
28465102 10.1016/j.bmcl.2017.04.065 MDA-MB-231 2
28465102 10.1016/j.bmcl.2017.04.065 Jurkat 1
29126728 10.1016/j.ejmech.2017.10.015 NIH3T3 1
29126728 10.1016/j.ejmech.2017.10.015 Jurkat 1
29126728 10.1016/j.ejmech.2017.10.015 U-937 1
29126728 10.1016/j.ejmech.2017.10.015 HeLa 1
29126728 10.1016/j.ejmech.2017.10.015 MCF7 1
29126728 10.1016/j.ejmech.2017.10.015 MDA-MB-231 1
28465102 10.1016/j.bmcl.2017.04.065 HeLa 1
28465102 10.1016/j.bmcl.2017.04.065 U-937 1
29291442 10.1016/j.ejmech.2017.11.022 MDA-MB-435 1
29291442 10.1016/j.ejmech.2017.11.022 Unchecked 1
29291442 10.1016/j.ejmech.2017.11.022 Panel NCI-60 (60 carcinoma cell lines) 1
29291442 10.1016/j.ejmech.2017.11.022 MCF7 1
29291442 10.1016/j.ejmech.2017.11.022 MDA-MB-231 1
29291442 10.1016/j.ejmech.2017.11.022 MCF-10A 1
29291442 10.1016/j.ejmech.2017.11.022 HT-29 1
29291442 10.1016/j.ejmech.2017.11.022 U-937 1
29291442 10.1016/j.ejmech.2017.11.022 A2780 1

Data from ChEMBL 36 via Core Engine