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Compound Detail

CHEMBL3747583

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COc1cc(C(=O)c2c(NC(=O)CI)c3ccccc3n2C)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3747583
Phase Preclinical
Structure Type MOL
InChI Key BNMWLTOQZWEBDL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

508.3
MW (Da)
3.81
ALogP
6
HBA
1
HBD
78.8
PSA (Ų)
0.30
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 C21H21IN2O5
MW 508.31
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 4300.0 nM 5.37 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