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Compound Detail

CHEMBL5199288

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COc1cc(OC)cc(-c2ccc(C(=O)c3ccccc3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5199288
Phase Preclinical
Structure Type MOL
InChI Key BEDIRYIWZIFZIL-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
4.60
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18O3
MW 318.37
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.30

Activity Summary

IC50 6 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.37 7.37 42.5 1
KB-V1
CHEMBL4296451
 IC50 7.29 7.29 51.7 1
KB
CHEMBL398
 IC50 7.28 7.28 52.7 1
A549
CHEMBL392
 IC50 7.03 7.03 94.0 1
K562
CHEMBL385
 IC50 6.86 6.86 136.8 1
K562/Adr
CHEMBL4296449
 IC50 6.51 6.51 305.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 42.5 nM 7.37 Antiproliferative activity against human KB/VCR cells measured after 72 hrs by S... 34794817
KB-V1 IC50 = 51.7 nM 7.29 Antiproliferative activity against human KB-V1 cells measured after 72 hrs by SR... 34794817
KB IC50 = 52.7 nM 7.28 Antiproliferative activity against human KB cells measured after 72 hrs by SRB a... 34794817
A549 IC50 = 94.0 nM 7.03 Antiproliferative activity against human A549 cells measured after 72 hrs by SRB... 34794817
K562 IC50 = 136.8 nM 6.86 Antiproliferative activity against human K562 cells measured after 72 hrs by SRB... 34794817
K562/Adr IC50 = 305.2 nM 6.51 Antiproliferative activity against human K562/Adr cells measured after 72 hrs by... 34794817

Literature References

PubMed DOI Target Context # Activities
34794817 10.1016/j.ejmech.2021.113930 Unchecked 4
34794817 10.1016/j.ejmech.2021.113930 A549 3
34794817 10.1016/j.ejmech.2021.113930 Tubulin 3
34794817 10.1016/j.ejmech.2021.113930 KB 1
34794817 10.1016/j.ejmech.2021.113930 KB-V1 1
34794817 10.1016/j.ejmech.2021.113930 K562 1
34794817 10.1016/j.ejmech.2021.113930 K562/Adr 1

Data from ChEMBL 36 via Core Engine