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Compound Detail

CHEMBL5572100

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COc1ccc(N(C)c2nc([C@@H](N)C(C)C)nc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5572100
Phase Preclinical
Structure Type MOL
InChI Key HRQVKDLCQSRAFS-SFHVURJKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
4.06
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N4O
MW 336.44
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.78

Activity Summary

IC50 3 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK-293T
CHEMBL3706568
 IC50 5.1 5.1 7900.0 1
K562
CHEMBL385
 IC50 5.1 5.1 8000.0 1
PC-3
CHEMBL390
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 8000.0 nM 5.1 Antiproliferative activity against human PC-3 cells incubated for 48 hrs by MTT ... 38442524
K562 IC50 = 8000.0 nM 5.1 Antiproliferative activity against human K562 cells incubated for 48 hrs by MTT ... 38442524
HEK-293T IC50 = 7900.0 nM 5.1 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