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Compound Detail

CHEMBL4639508

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COc1cc(Nc2nnc(Cl)c(Nc3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4639508
Phase Preclinical
Structure Type MOL
InChI Key JOQWHAIDTVWODL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

477.9
MW (Da)
4.06
ALogP
11
HBA
2
HBD
118.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24ClN5O6
MW 477.91
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.66

Activity Summary

IC50 2 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 4.61 4.61 24310.0 1
PC-3
CHEMBL390
 IC50 4.46 4.46 34310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 24310.0 nM 4.61 Antiproliferative activity against human MGC803 cells assessed as inhibition of ... 31740251
PC-3 IC50 = 34310.0 nM 4.46 Antiproliferative activity against human PC3 cells assessed as inhibition of cel... 31740251

Literature References

PubMed DOI Target Context # Activities
31740251 10.1016/j.bmcl.2019.126791 MGC-803 1
31740251 10.1016/j.bmcl.2019.126791 PC-3 1
31740251 10.1016/j.bmcl.2019.126791 ECa-109 cell line 1

Data from ChEMBL 36 via Core Engine