Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4203217

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COC1=CC(=O)c2cc3c4c(cc(OC)c(OC)c4c2C1=O)CCN3C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4203217
Phase Preclinical
Structure Type MOL
InChI Key LOVFEXLCRYBVRA-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
2.76
ALogP
6
HBA
0
HBD
65.1
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H19NO5
MW 353.37
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.40

Activity Summary

IC50 10 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CAL-27
CHEMBL1075408
 IC50 4.98 4.98 10500.0 1
Detroit 562
CHEMBL1075432
 IC50 4.98 4.98 10500.0 1
UMSCC1
CHEMBL3707168
 IC50 4.98 4.98 10500.0 1
Unchecked
CHEMBL612545
 IC50 4.98 4.98 10500.0 2
HEp-2
CHEMBL614735
 IC50 4.98 4.98 10500.0 1
SCL-1
CHEMBL614903
 IC50 4.98 4.98 10500.0 1
HeLa
CHEMBL399
 IC50 4.5 4.5 31340.0 1
HepG2
CHEMBL395
 IC50 4.4 4.4 40020.0 1
MGC-803
CHEMBL3706566
 IC50 4.3 4.3 49570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEp-2 IC50 = 10500.0 nM 4.98 Cytotoxicity against human HEp-2 cells assessed as inhibition of cell growth inc... 33454546
SCL-1 IC50 = 10500.0 nM 4.98 Cytotoxicity against human SCL-1 cells assessed as inhibition of cell growth inc... 33454546
CAL-27 IC50 = 10500.0 nM 4.98 Cytotoxicity against human CAL-27 cells assessed as inhibition of cell growth in... 33454546
UMSCC1 IC50 = 10500.0 nM 4.98 Cytotoxicity against human UMSCC1 cells assessed as inhibition of cell growth in... 33454546
Detroit 562 IC50 = 10500.0 nM 4.98 Cytotoxicity against human Detroit 562 cells assessed as inhibition of cell grow... 33454546
Unchecked IC50 = 10500.0 nM 4.98 Cytotoxicity against SCC-PKU cells (unknown origin) assessed as inhibition of ce... 33454546
Unchecked IC50 = 10500.0 nM 4.98 Cytotoxicity against TCA-83 cells (unknown origin) assessed as inhibition of cel... 33454546
HeLa IC50 = 31340.0 nM 4.5 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 29103873
HepG2 IC50 = 40020.0 nM 4.4 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 29103873
MGC-803 IC50 = 49570.0 nM 4.3 Antiproliferative activity against human MGC803 cells after 48 hrs by MTT assay 29103873

Literature References

PubMed DOI Target Context # Activities
33454546 10.1016/j.ejmech.2021.113165 Unchecked 2
29103873 10.1016/j.bmc.2017.10.027 HepG2 1
29103873 10.1016/j.bmc.2017.10.027 HeLa 1
29103873 10.1016/j.bmc.2017.10.027 MGC-803 1
33454546 10.1016/j.ejmech.2021.113165 Prostaglandin G/H synthase 2 1
33454546 10.1016/j.ejmech.2021.113165 HEp-2 1
33454546 10.1016/j.ejmech.2021.113165 SCL-1 1
33454546 10.1016/j.ejmech.2021.113165 CAL-27 1
33454546 10.1016/j.ejmech.2021.113165 UMSCC1 1
33454546 10.1016/j.ejmech.2021.113165 Detroit 562 1

Data from ChEMBL 36 via Core Engine