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Compound Detail

CHEMBL4537024

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COCOc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(OCOC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4537024
Phase Preclinical
Structure Type MOL
InChI Key KNRGYUZLNDCEGL-MDZDMXLPSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
3.56
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22O6
MW 358.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.33

Activity Summary

IC50 10 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MIA PaCa-2
CHEMBL614725
 IC50 5.66 5.66 2200.0 2
A549
CHEMBL392
 IC50 5.38 5.26 4200.0 2
U-937
CHEMBL612794
 IC50 5.23 5.23 5900.0 2
REH
CHEMBL2366320
 IC50 5.04 5.04 9160.0 2
HeLa
CHEMBL399
 IC50 5.01 5.01 9700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MIA PaCa-2 IC50 = 2200.0 nM 5.66 Cytotoxicity against human MIAPaCa2 cells assessed as reduction in cell viabilit... 31673309
MIA PaCa-2 IC50 = 2200.0 nM 5.66 Antiproliferative activity against human MIAPaCa2 cells assessed as reduction in... 31191862
A549 IC50 = 4200.0 nM 5.38 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 31673309
U-937 IC50 = 5900.0 nM 5.23 Cytotoxicity against human U937 cells assessed as reduction in cell viability in... 31673309
U-937 IC50 = 5900.0 nM 5.23 Antiproliferative activity against human U937 cells assessed as reduction in cel... 31191862
A549 IC50 = 7200.0 nM 5.14 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31191862
REH IC50 = 9200.0 nM 5.04 Cytotoxicity against human REH cells assessed as reduction in cell viability inc... 31673309
REH IC50 = 9160.0 nM 5.04 Antiproliferative activity against human REH cells assessed as reduction in cell... 31191862
HeLa IC50 = 9700.0 nM 5.01 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 31673309
HeLa IC50 = 9700.0 nM 5.01 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31191862

Literature References

PubMed DOI Target Context # Activities
31673309 10.1039/C9MD00052F MIA PaCa-2 19
31673309 10.1039/C9MD00052F REH 19
31191862 10.1039/C9MD00010K REH 17
31191862 10.1039/C9MD00010K MIA PaCa-2 17
31191862 10.1039/C9MD00010K A549 2
31191862 10.1039/C9MD00010K HeLa 2
31191862 10.1039/C9MD00010K U-937 2
31673309 10.1039/C9MD00052F HeLa 1
31673309 10.1039/C9MD00052F U-937 1
31673309 10.1039/C9MD00052F A549 1
31673309 10.1039/C9MD00052F HCT-116 1

Data from ChEMBL 36 via Core Engine