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Compound Detail

CHEMBL5413310

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COc1ccc([C@H]2[C@H](CNC(=O)c3ccc(C(=O)NO)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5413310
Phase Preclinical
Structure Type MOL
InChI Key DAHQGSMOVWDEBX-CYFREDJKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

551.5
MW (Da)
2.68
ALogP
9
HBA
4
HBD
155.9
PSA (Ų)
0.17
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N3O9
MW 551.55
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.02

Activity Summary

IC50 3 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BE(2)-C
CHEMBL4483229
 IC50 6.52 6.52 303.0 1
A549
CHEMBL392
 IC50 6.32 6.32 479.0 1
HCT-116
CHEMBL394
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BE(2)-C IC50 = 303.0 nM 6.52 Antiproliferative activity against human BE2C cells incubated for 48 hrs by MTT ... 37563016
A549 IC50 = 479.0 nM 6.32 Antiproliferative activity against human A549 cells incubated for 48 hrs by MTT ... 37563016
HCT-116 IC50 = 500.0 nM 6.3 Antiproliferative activity against human HCT-116 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