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Compound Detail

CHEMBL5423373

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COc1ccc([C@H]2[C@H](C)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1OCCCCC(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5423373
Phase Preclinical
Structure Type MOL
InChI Key PPAZHAJMVHSOME-NPMXOYFQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

488.5
MW (Da)
3.50
ALogP
8
HBA
2
HBD
115.8
PSA (Ų)
0.20
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N2O8
MW 488.54
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.04

Activity Summary

IC50 2 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.63 5.63 2341.0 1
BE(2)-C
CHEMBL4483229
 IC50 5.4 5.4 3971.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 2341.0 nM 5.63 Antiproliferative activity against human A549 cells incubated for 48 hrs by MTT ... 37563016
BE(2)-C IC50 = 3971.0 nM 5.4 Antiproliferative activity against human BE2C cells incubated for 48 hrs by MTT ... 37563016

Literature References

PubMed DOI Target Context # Activities
37563016 10.1016/j.bmc.2023.117437 BE(2)-C 1
37563016 10.1016/j.bmc.2023.117437 A549 1
37563016 10.1016/j.bmc.2023.117437 U-87 MG 1
37563016 10.1016/j.bmc.2023.117437 HCT-116 1

Data from ChEMBL 36 via Core Engine