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Compound Detail

CHEMBL5575218

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CCOC(=O)c1[nH]c(-c2ccc(Nc3nc(C(=O)c4ccccc4)nc4ccc(F)cc34)cc2)nc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5575218
Phase Preclinical
Structure Type MOL
InChI Key FHGACDQTOZPGAC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

495.5
MW (Da)
5.62
ALogP
7
HBA
2
HBD
109.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H22FN5O3
MW 495.51
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.20

Activity Summary

IC50 3 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.24 5.24 5700.0 1
HEK-293T
CHEMBL3706568
 IC50 5.21 5.21 6200.0 1
K562
CHEMBL385
 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 = 5700.0 nM 5.24 Antiproliferative activity against human PC-3 cells incubated for 48 hrs by MTT ... 38442524
HEK-293T IC50 = 6200.0 nM 5.21 Antiproliferative activity against HEK293T cells incubated for 48 hrs by MTT ass... 38442524
K562 IC50 = 8000.0 nM 5.1 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