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Compound Detail

CHEMBL4515166

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C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)cc(O)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4515166
Phase Preclinical
Structure Type MOL
InChI Key YOABQWAFUPWWEW-WEQZHLQOSA-N
24
Targets
28
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

547.7
MW (Da)
3.27
ALogP
9
HBA
5
HBD
141.7
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H45NO8
MW 547.69
Aromatic Rings 1
Heavy Atoms 39
NP-Likeness 1.97

Activity Summary

IC50 28 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SF-268
CHEMBL613977
 IC50 5.7 5.7 2000.0 1
RXF 944
CHEMBL614889
 IC50 5.7 5.7 2000.0 1
RXF 393
CHEMBL614886
 IC50 5.7 5.7 2000.0 1
MEXF514
CHEMBL614873
 IC50 5.7 5.7 2000.0 1
T-24
CHEMBL614774
 IC50 5.7 5.7 2000.0 1
Lung LXF 629L tumor cell line
CHEMBL614689
 IC50 5.7 5.7 2000.0 1
OVCAR-3
CHEMBL614213
 IC50 5.7 5.7 2000.0 1
PANC-1
CHEMBL614139
 IC50 5.7 5.7 2000.0 1
MEXF276L
CHEMBL614130
 IC50 5.7 5.7 2000.0 1
LXFL 529
CHEMBL614110
 IC50 5.7 5.7 2000.0 1
LXF-289 cell line
CHEMBL614107
 IC50 5.7 5.7 2000.0 1
DU-145
CHEMBL613508
 IC50 5.7 5.7 2000.0 1
MAXF401 cell line
CHEMBL612703
 IC50 5.7 5.7 2000.0 1
CWR22R
CHEMBL612657
 IC50 5.7 5.7 2000.0 1
Unchecked
CHEMBL612545
 IC50 5.7 5.7 2000.0 5
LNCaP
CHEMBL612518
 IC50 5.7 5.7 2000.0 1
PC-3M
CHEMBL4296484
 IC50 5.7 5.7 2000.0 1
NCI-H460
CHEMBL396
 IC50 5.7 5.7 2000.0 1
HCT-116
CHEMBL394
 IC50 5.7 5.7 2000.0 1
MCF7
CHEMBL387
 IC50 5.7 5.7 2000.0 1
HT-29
CHEMBL384
 IC50 5.7 5.7 2000.0 1
ACHN
CHEMBL614519
 IC50 5.42 5.42 3800.0 1
OS-RC-2
CHEMBL2366188
 IC50 4.85 4.85 14000.0 1
786-0
CHEMBL613102
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SF-268 IC50 = 2000.0 nM 5.7 Cytotoxicity against human SF-268 cells assessed as inhibition of cell prolifera... 29126728
Unchecked IC50 = 2000.0 nM 5.7 Cytotoxicity against human RXF 486L cells assessed as inhibition of cell prolife... 29126728
Unchecked IC50 = 2000.0 nM 5.7 Cytotoxicity against human OVXF 899L cells assessed as inhibition of cell prolif... 29126728
Unchecked IC50 = 2000.0 nM 5.7 Cytotoxicity against human OVXF 1619L cells assessed as inhibition of cell proli... 29126728
Unchecked IC50 = 2000.0 nM 5.7 Cytotoxicity against human MEXF 462NL cells assessed as inhibition of cell proli... 29126728
Unchecked IC50 = 2000.0 nM 5.7 Cytotoxicity against human GXF 251L cells assessed as inhibition of cell prolife... 29126728
RXF 393 IC50 = 2000.0 nM 5.7 Cytotoxicity against human RXF 393 cells assessed as inhibition of cell prolifer... 29126728
RXF 944 IC50 = 2000.0 nM 5.7 Cytotoxicity against human RXF 944 cells assessed as inhibition of cell prolifer... 29126728
PC-3M IC50 = 2000.0 nM 5.7 Cytotoxicity against human PC-3M cells assessed as inhibition of cell proliferat... 29126728
LNCaP IC50 = 2000.0 nM 5.7 Cytotoxicity against human LNCaP cells assessed as inhibition of cell proliferat... 29126728
DU-145 IC50 = 2000.0 nM 5.7 Cytotoxicity against human DU-145 cells assessed as inhibition of cell prolifera... 29126728
CWR22R IC50 = 2000.0 nM 5.7 Cytotoxicity against human 22Rv1 cells assessed as inhibition of cell proliferat... 29126728
PANC-1 IC50 = 2000.0 nM 5.7 Cytotoxicity against human PANC-1 cells assessed as inhibition of cell prolifera... 29126728
OVCAR-3 IC50 = 2000.0 nM 5.7 Cytotoxicity against human OVCAR-3 cells assessed as inhibition of cell prolifer... 29126728
MEXF514 IC50 = 2000.0 nM 5.7 Cytotoxicity against human MEXF514 cells assessed as inhibition of cell prolifer... 29126728
MEXF276L IC50 = 2000.0 nM 5.7 Cytotoxicity against human MEXF276L cells assessed as inhibition of cell prolife... 29126728
MCF7 IC50 = 2000.0 nM 5.7 Cytotoxicity against human MCF7 cells assessed as inhibition of cell proliferati... 29126728
MAXF401 cell line IC50 = 2000.0 nM 5.7 Cytotoxicity against human MAXF401 cells assessed as inhibition of cell prolifer... 29126728
NCI-H460 IC50 = 2000.0 nM 5.7 Cytotoxicity against human NCI-H460 cells assessed as inhibition of cell prolife... 29126728
LXFL 529 IC50 = 2000.0 nM 5.7 Cytotoxicity against human LXFL 529 cells assessed as inhibition of cell prolife... 29126728

Literature References

PubMed DOI Target Context # Activities
29126728 10.1016/j.ejmech.2017.10.015 Unchecked 5
31298537 10.1021/acs.jmedchem.9b00598 ACHN 2
29126728 10.1016/j.ejmech.2017.10.015 LXFL 529 1
29126728 10.1016/j.ejmech.2017.10.015 DU-145 1
29126728 10.1016/j.ejmech.2017.10.015 CWR22R 1
29126728 10.1016/j.ejmech.2017.10.015 PANC-1 1
29126728 10.1016/j.ejmech.2017.10.015 OVCAR-3 1
29126728 10.1016/j.ejmech.2017.10.015 MEXF514 1
29126728 10.1016/j.ejmech.2017.10.015 MEXF276L 1
29126728 10.1016/j.ejmech.2017.10.015 MCF7 1
29126728 10.1016/j.ejmech.2017.10.015 MAXF401 cell line 1
29126728 10.1016/j.ejmech.2017.10.015 NCI-H460 1
29126728 10.1016/j.ejmech.2017.10.015 LXF-289 cell line 1
29126728 10.1016/j.ejmech.2017.10.015 Lung LXF 629L tumor cell line 1
29126728 10.1016/j.ejmech.2017.10.015 HT-29 1
29126728 10.1016/j.ejmech.2017.10.015 HCT-116 1
29126728 10.1016/j.ejmech.2017.10.015 SF-268 1
29126728 10.1016/j.ejmech.2017.10.015 T-24 1
31298537 10.1021/acs.jmedchem.9b00598 786-0 1
31298537 10.1021/acs.jmedchem.9b00598 HK-2 1

Data from ChEMBL 36 via Core Engine