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Compound Detail

CHEMBL5204855

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

Basic Information

ChEMBL ID CHEMBL5204855
Phase Preclinical
Structure Type MOL
InChI Key LBIXRQBHVZBQMN-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
4.46
ALogP
3
HBA
0
HBD
50.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15NO2
MW 313.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.79

Activity Summary

IC50 6 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.52 7.52 30.4 1
KB-V1
CHEMBL4296451
 IC50 7.44 7.44 36.1 1
KB
CHEMBL398
 IC50 7.43 7.43 37.2 1
A549
CHEMBL392
 IC50 7.21 7.21 62.0 1
K562
CHEMBL385
 IC50 6.84 6.84 143.9 1
K562/Adr
CHEMBL4296449
 IC50 6.64 6.64 226.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 30.4 nM 7.52 Antiproliferative activity against human KB/VCR cells measured after 72 hrs by S... 34794817
KB-V1 IC50 = 36.1 nM 7.44 Antiproliferative activity against human KB-V1 cells measured after 72 hrs by SR... 34794817
KB IC50 = 37.2 nM 7.43 Antiproliferative activity against human KB cells measured after 72 hrs by SRB a... 34794817
A549 IC50 = 62.0 nM 7.21 Antiproliferative activity against human A549 cells measured after 72 hrs by SRB... 34794817
K562 IC50 = 143.9 nM 6.84 Antiproliferative activity against human K562 cells measured after 72 hrs by SRB... 34794817
K562/Adr IC50 = 226.4 nM 6.64 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 2
34794817 10.1016/j.ejmech.2021.113930 Tubulin 2
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
34794817 10.1016/j.ejmech.2021.113930 4T1 1

Data from ChEMBL 36 via Core Engine