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Compound Detail

CHEMBL4518242

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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3ccc(Br)cn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4518242
Phase Preclinical
Structure Type MOL
InChI Key RJDCQATZYSMWKW-VUHWMDJISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

598.4
MW (Da)
4.43
ALogP
10
HBA
0
HBD
111.6
PSA (Ų)
0.38
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 C28H24BrNO9
MW 598.40
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness 0.87

Activity Summary

IC50 2 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.72 7.72 19.0 1
K562/Adr
CHEMBL4296449
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 19.0 nM 7.72 Antiproliferative activity against human K562 cells after 72 hrs by CCK8 assay 27503681
K562/Adr IC50 = 160.0 nM 6.8 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