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Compound Detail

CHEMBL5573147

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COc1cccc(C(F)(F)c2nc(N(C)c3ccc(OC)c(OC)c3)c3ccccc3n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5573147
Phase Preclinical
Structure Type MOL
InChI Key VJXTXARLBMFCCR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
5.56
ALogP
6
HBA
0
HBD
56.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23F2N3O3
MW 451.47
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.88

Activity Summary

IC50 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.3 7.3 50.0 1
HEK-293T
CHEMBL3706568
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 50.0 nM 7.3 Antiproliferative activity against human K562 cells incubated for 48 hrs by MTT ... 38442524
HEK-293T IC50 = 1100.0 nM 5.96 Antiproliferative activity against HEK293T cells incubated for 48 hrs by MTT ass... 38442524

Literature References

PubMed DOI Target Context # Activities
38442524 10.1016/j.bmc.2024.117660 PC-3 5
38442524 10.1016/j.bmc.2024.117660 K562 2
38442524 10.1016/j.bmc.2024.117660 A549 2
38442524 10.1016/j.bmc.2024.117660 HeLa 2
38442524 10.1016/j.bmc.2024.117660 HEK-293T 2

Data from ChEMBL 36 via Core Engine