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Compound Detail

CHEMBL3745826

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COc1cc(C(=O)c2oc3c(OC)cccc3c2NC(=O)CI)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3745826
Phase Preclinical
Structure Type MOL
InChI Key HIBSRCPSAZSSJM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

525.3
MW (Da)
4.07
ALogP
7
HBA
1
HBD
96.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20INO7
MW 525.30
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.31

Activity Summary

IC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 14000.0 nM 4.85 Antiproliferative activity against human K562 cells after 48 hrs by trypan blue ... 26629859

Literature References

PubMed DOI Target Context # Activities
26629859 10.1016/j.ejmech.2015.11.022 K562 2

Data from ChEMBL 36 via Core Engine