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

CHEMBL4852027

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
COc1cc(-c2n[nH]c3ccc(-c4ccc5c(cnn5C)c4)cc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4852027
Phase Preclinical
Structure Type MOL
InChI Key LFHCZYGYZPAGAJ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
4.81
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N4O3
MW 414.47
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.74

Activity Summary

IC50 4 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.44 6.44 360.0 1
HeLa
CHEMBL399
 IC50 5.69 5.69 2023.0 1
B16-F10
CHEMBL612656
 IC50 5.58 5.58 2622.0 1
A549
CHEMBL392
 IC50 5.21 5.21 6216.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 360.0 nM 6.44 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33788562
HeLa IC50 = 2023.0 nM 5.69 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 33788562
B16-F10 IC50 = 2622.0 nM 5.58 Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ... 33788562
A549 IC50 = 6216.0 nM 5.21 Antiproliferative activity against human A549 cells assessed as reduction in cel... 33788562

Literature References

PubMed DOI Target Context # Activities
33788562 10.1021/acs.jmedchem.0c01837 MCF7 1
33788562 10.1021/acs.jmedchem.0c01837 A549 1
33788562 10.1021/acs.jmedchem.0c01837 HeLa 1
33788562 10.1021/acs.jmedchem.0c01837 B16-F10 1

Data from ChEMBL 36 via Core Engine