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Compound Detail

CHEMBL5429899

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COc1ccc([C@H]2[C@H](C)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1OCCCC(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5429899
Phase Preclinical
Structure Type MOL
InChI Key JICILFJSGOUHAX-RCDICMHDSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

474.5
MW (Da)
3.11
ALogP
8
HBA
2
HBD
115.8
PSA (Ų)
0.22
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N2O8
MW 474.51
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.11

Activity Summary

IC50 3 meas. best 5.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BE(2)-C
CHEMBL4483229
 IC50 5.74 5.74 1811.0 1
A549
CHEMBL392
 IC50 5.44 5.44 3650.0 1
U-87 MG
CHEMBL614247
 IC50 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BE(2)-C IC50 = 1811.0 nM 5.74 Antiproliferative activity against human BE2C cells incubated for 48 hrs by MTT ... 37563016
A549 IC50 = 3650.0 nM 5.44 Antiproliferative activity against human A549 cells incubated for 48 hrs by MTT ... 37563016
U-87 MG IC50 = 4400.0 nM 5.36 Antiproliferative activity against human U-87 MG cells incubated for 48 hrs by M... 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