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Compound Detail

CHEMBL5572525

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COc1ccc(N(C)c2nc(C(F)(F)c3cccc(OC)c3)nc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5572525
Phase Preclinical
Structure Type MOL
InChI Key PCDCRHLCORDSIT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

421.4
MW (Da)
5.56
ALogP
5
HBA
0
HBD
47.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21F2N3O2
MW 421.45
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.95

Activity Summary

IC50 3 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.52 6.52 300.0 1
HEK-293T
CHEMBL3706568
 IC50 5.68 5.68 2100.0 1
PC-3
CHEMBL390
 IC50 5.25 5.25 5600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 300.0 nM 6.52 Antiproliferative activity against human K562 cells incubated for 48 hrs by MTT ... 38442524
HEK-293T IC50 = 2100.0 nM 5.68 Antiproliferative activity against HEK293T cells incubated for 48 hrs by MTT ass... 38442524
PC-3 IC50 = 5600.0 nM 5.25 Antiproliferative activity against human PC-3 cells incubated for 48 hrs by MTT ... 38442524

Literature References

PubMed DOI Target Context # Activities
38442524 10.1016/j.bmc.2024.117660 PC-3 4
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