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Compound Detail

CHEMBL1822413

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COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)NCC(=O)N1CCN(C2CCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1822413
Phase Preclinical
Structure Type MOL
InChI Key WIKURVLPCANQFL-HWNGMCCRSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

621.7
MW (Da)
3.08
ALogP
10
HBA
1
HBD
125.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H39N3O9
MW 621.69
Aromatic Rings 2
Heavy Atoms 45
NP-Likeness 0.36

Activity Summary

IC50 3 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SiHa
CHEMBL612542
 IC50 6.87 6.87 135.0 1
A549
CHEMBL392
 IC50 5.76 5.76 1720.0 1
HeLa
CHEMBL399
 IC50 5.51 5.51 3070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SiHa IC50 = 135.0 nM 6.87 Cytotoxicity against human SiHa cells after 48 hrs by MTT assay 21733601
A549 IC50 = 1720.0 nM 5.76 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 21733601
HeLa IC50 = 3070.0 nM 5.51 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 21733601

Literature References

PubMed DOI Target Context # Activities
21733601 10.1016/j.ejmech.2011.06.004 A549 1
21733601 10.1016/j.ejmech.2011.06.004 HeLa 1
21733601 10.1016/j.ejmech.2011.06.004 SiHa 1

Data from ChEMBL 36 via Core Engine