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Compound Detail

CHEMBL5574404

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

Basic Information

ChEMBL ID CHEMBL5574404
Phase Preclinical
Structure Type MOL
InChI Key DWSUQVAYBWIUCO-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
4.65
ALogP
6
HBA
0
HBD
64.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N3O3
MW 399.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.85

Activity Summary

IC50 3 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK-293T
CHEMBL3706568
 IC50 5.19 5.19 6400.0 1
PC-3
CHEMBL390
 IC50 5.18 5.18 6600.0 1
K562
CHEMBL385
 IC50 5.03 5.03 9300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK-293T IC50 = 6400.0 nM 5.19 Antiproliferative activity against HEK293T cells incubated for 48 hrs by MTT ass... 38442524
PC-3 IC50 = 6600.0 nM 5.18 Antiproliferative activity against human PC-3 cells incubated for 48 hrs by MTT ... 38442524
K562 IC50 = 9300.0 nM 5.03 Antiproliferative activity against human K562 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