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Compound Detail

CHEMBL4878470

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CCOC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NC)c(=O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4878470
Phase Preclinical
Structure Type MOL
InChI Key FFUUZXLSHJDXQP-INIZCTEOSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
3.51
ALogP
7
HBA
2
HBD
95.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N2O6
MW 428.49
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.43

Activity Summary

IC50 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LoVo
CHEMBL614721
 IC50 9.0 9.0 1.0 1
MCF7
CHEMBL387
 IC50 8.96 8.96 1.1 1
A549
CHEMBL392
 IC50 8.8 8.8 1.6 1
BALB/3T3
CHEMBL613876
 IC50 8.2 8.2 6.3 1
Unchecked
CHEMBL612545
 IC50 8.0 8.0 9.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 1.0 nM 9.0 Antiproliferative activity against human LoVo cells assessed as inhibition of ce... 33611191
MCF7 IC50 = 1.1 nM 8.96 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 33611191
A549 IC50 = 1.6 nM 8.8 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 33611191
BALB/3T3 IC50 = 6.3 nM 8.2 Cytotoxicity against mouse BALB/3T3 cells assessed as inhibition of cell growth ... 33611191
Unchecked IC50 = 9.9 nM 8.0 Antiproliferative activity against human Lovo/DX cells assessed as inhibition of... 33611191

Literature References

PubMed DOI Target Context # Activities
33611191 10.1016/j.ejmech.2021.113282 Unchecked 3
33611191 10.1016/j.ejmech.2021.113282 ADMET 2
33611191 10.1016/j.ejmech.2021.113282 LoVo 1
33611191 10.1016/j.ejmech.2021.113282 A549 1
33611191 10.1016/j.ejmech.2021.113282 MCF7 1
33611191 10.1016/j.ejmech.2021.113282 BALB/3T3 1

Data from ChEMBL 36 via Core Engine