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Compound Detail

CHEMBL4593889

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COc1ccc(C(=O)O[C@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4593889
Phase Preclinical
Structure Type MOL
InChI Key SVMWWWDUDNAISC-QWBXGMEYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

549.5
MW (Da)
3.68
ALogP
11
HBA
0
HBD
120.9
PSA (Ų)
0.40
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27NO10
MW 549.53
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness 0.78

Activity Summary

IC50 2 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.24 7.24 58.0 1
K562/Adr
CHEMBL4296449
 IC50 6.91 6.91 123.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 58.0 nM 7.24 Antiproliferative activity against human K562 cells after 72 hrs by CCK8 assay 27503681
K562/Adr IC50 = 123.0 nM 6.91 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