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Compound Detail

CHEMBL3747558

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COc1cc(C(=O)c2c(NC(=O)CI)c3cccc(OC)c3n2C)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3747558
Phase Preclinical
Structure Type MOL
InChI Key BPOVWCZVBMRTDX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

538.3
MW (Da)
3.82
ALogP
7
HBA
1
HBD
88.0
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 C22H23IN2O6
MW 538.34
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.27

Activity Summary

IC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.1 6.1 800.0 1
Tubulin
CHEMBL2094134
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 800.0 nM 6.1 Antiproliferative activity against human K562 cells after 48 hrs by trypan blue ... 26629859
Tubulin IC50 = 2000.0 nM 5.7 Inhibition of bovine brain tubulin polymerization by spectrophotometry 26629859

Literature References

PubMed DOI Target Context # Activities
26629859 10.1016/j.ejmech.2015.11.022 K562 5
26629859 10.1016/j.ejmech.2015.11.022 Signal transducer and activator of transcription 5A 1
26629859 10.1016/j.ejmech.2015.11.022 Tubulin 1
26629859 10.1016/j.ejmech.2015.11.022 Unchecked 1

Data from ChEMBL 36 via Core Engine