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Compound Detail

CHEMBL4583480

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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3cccc(Br)n3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4583480
Phase Preclinical
Structure Type MOL
InChI Key CCDBRLHAQUXQMV-RGWZMNCVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

598.4
MW (Da)
4.43
ALogP
10
HBA
0
HBD
111.6
PSA (Ų)
0.30
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 0.86

Activity Summary

IC50 2 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.6 7.6 25.0 1
K562/Adr
CHEMBL4296449
 IC50 7.34 7.34 46.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 25.0 nM 7.6 Antiproliferative activity against human K562 cells after 72 hrs by CCK8 assay 27503681
K562/Adr IC50 = 46.0 nM 7.34 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 Mitogen-activated protein kinase; ERK1/ERK2 21
27503681 10.1016/j.bmcl.2016.07.072 K562/Adr 19
27503681 10.1016/j.bmcl.2016.07.072 K562 4

Data from ChEMBL 36 via Core Engine