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Compound Detail

CHEMBL4203997

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COc1cc(N)c2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4203997
Phase Preclinical
Structure Type MOL
InChI Key MOFZFRDMVCVTNZ-ZDUSSCGKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
2.75
ALogP
6
HBA
2
HBD
77.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N2O4
MW 356.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.28

Activity Summary

IC50 3 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.36 4.36 44100.0 1
HepG2
CHEMBL395
 IC50 4.29 4.29 51120.0 1
MGC-803
CHEMBL3706566
 IC50 4.21 4.21 62080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 44100.0 nM 4.36 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 29103873
HepG2 IC50 = 51120.0 nM 4.29 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 29103873
MGC-803 IC50 = 62080.0 nM 4.21 Antiproliferative activity against human MGC803 cells after 48 hrs by MTT assay 29103873

Literature References

PubMed DOI Target Context # Activities
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

Data from ChEMBL 36 via Core Engine