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Compound Detail

CHEMBL4573152

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COc1cc(-c2c(-c3ccc(OCc4ccccc4)cc3)cnn2C(C)=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4573152
Phase Preclinical
Structure Type MOL
InChI Key ONMFZKBBJWBQPI-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
5.48
ALogP
7
HBA
0
HBD
71.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N2O5
MW 458.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.45

Activity Summary

IC50 3 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SGC-7901
CHEMBL614909
 IC50 4.84 4.84 14400.0 1
HT-1080
CHEMBL614580
 IC50 4.35 4.35 44900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SGC-7901 IC50 = 14400.0 nM 4.84 Antiproliferative activity against human SGC7901 cells measured after 72 hrs by ... 30901597
HT-1080 IC50 = 44900.0 nM 4.35 Antiproliferative activity against human HT1080 cells measured after 72 hrs by M... 30901597

Literature References

PubMed DOI Target Context # Activities
30901597 10.1016/j.ejmech.2019.02.049 SGC-7901 1
30901597 10.1016/j.ejmech.2019.02.049 KB 1
30901597 10.1016/j.ejmech.2019.02.049 HT-1080 1

Data from ChEMBL 36 via Core Engine