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Compound Detail

CHEMBL4520609

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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3ccnc(Cl)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4520609
Phase Preclinical
Structure Type MOL
InChI Key OUTSQFLUBKMFJR-VUHWMDJISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

554.0
MW (Da)
4.32
ALogP
10
HBA
0
HBD
111.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H24ClNO9
MW 553.95
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness 0.90

Activity Summary

IC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.7 7.7 20.0 1
K562/Adr
CHEMBL4296449
 IC50 7.24 7.24 57.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 20.0 nM 7.7 Antiproliferative activity against human K562 cells after 72 hrs by CCK8 assay 27503681
K562/Adr IC50 = 57.0 nM 7.24 Antiproliferative activity against human K562/ADR cells after 72 hrs by CCK8 ass... 27503681

Literature References

PubMed DOI Target Context # Activities
27503681 10.1016/j.bmcl.2016.07.072 K562 2
27503681 10.1016/j.bmcl.2016.07.072 K562/Adr 1

Data from ChEMBL 36 via Core Engine