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Compound Detail

CHEMBL4854676

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CNc1ccc2c(cc1=O)[C@@H](N)CCc1cc(OC)c(OC)c(OC)c1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854676
Phase Preclinical
Structure Type MOL
InChI Key LAQDWSHXWXOTDO-AWEZNQCLSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
2.73
ALogP
6
HBA
2
HBD
82.8
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
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 0.96

Activity Summary

IC50 10 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BALB/3T3
CHEMBL613876
 IC50 8.15 8.0 7.1 2
LoVo
CHEMBL614721
 IC50 8.13 8.045 7.4 2
A549
CHEMBL392
 IC50 8.07 7.96 8.6 2
MCF7
CHEMBL387
 IC50 8.01 7.835 9.8 2
Unchecked
CHEMBL612545
 IC50 7.4 7.06 39.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BALB/3T3 IC50 = 7.1 nM 8.15 Cytotoxicity against mouse BALB/3T3 cells assessed as inhibition of cell growth ... 33611191
LoVo IC50 = 7.4 nM 8.13 Antiproliferative activity against human LoVo cells assessed as inhibition of ce... 33611191
A549 IC50 = 8.6 nM 8.07 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 33611191
MCF7 IC50 = 9.8 nM 8.01 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 33611191
LoVo IC50 = 11.0 nM 7.96 Antiproliferative activity against human LoVo cells assessed as inhibition of pr... 34116158
A549 IC50 = 14.0 nM 7.85 Antiproliferative activity against human A549 cells assessed as inhibition of pr... 34116158
BALB/3T3 IC50 = 14.0 nM 7.85 Antiproliferative activity against mouse BALB/3T3 cells assessed as inhibition o... 34116158
MCF7 IC50 = 22.0 nM 7.66 Antiproliferative activity against human MCF-7 cells assessed as inhibition of p... 34116158
Unchecked IC50 = 39.5 nM 7.4 Antiproliferative activity against human Lovo/DX cells assessed as inhibition of... 33611191
Unchecked IC50 = 190.0 nM 6.72 Antiproliferative activity against human Lovo/DX cells assessed as inhibition of... 34116158

Literature References

PubMed DOI Target Context # Activities
34116158 10.1016/j.bmcl.2021.128197 Unchecked 2
33611191 10.1016/j.ejmech.2021.113282 Unchecked 2
34116158 10.1016/j.bmcl.2021.128197 LoVo 1
34116158 10.1016/j.bmcl.2021.128197 MCF7 1
34116158 10.1016/j.bmcl.2021.128197 A549 1
34116158 10.1016/j.bmcl.2021.128197 BALB/3T3 1
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