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Compound Detail

CHEMBL5573164

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Cn1cc(-c2ccn3c(-c4cccc(Nc5cnccn5)n4)cnc3c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5573164
Phase Preclinical
Structure Type MOL
InChI Key KYZZLCNQQFDJEV-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
3.33
ALogP
8
HBA
1
HBD
85.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N8
MW 368.40
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -1.77

Activity Summary

IC50 4 meas. best 8.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-14
CHEMBL3706570
 IC50 8.61 7.8633 2.5 3
K562
CHEMBL385
 IC50 6.94 6.94 115.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-14 IC50 = 2.46 nM 8.61 Antiproliferative activity against human MOLM-14 cells harboring FLT3-D835Y muta... 38056299
MOLM-14 IC50 = 4.03 nM 8.39 Antiproliferative activity against human MOLM-14 cells assessed as inhibition of... 38056299
K562 IC50 = 115.0 nM 6.94 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 38056299
MOLM-14 IC50 = 258.8 nM 6.59 Antiproliferative activity against human MOLM-14 cells harboring FLT3-F691L muta... 38056299

Literature References

PubMed DOI Target Context # Activities
38056299 10.1016/j.ejmech.2023.115977 MOLM-14 3
38056299 10.1016/j.ejmech.2023.115977 K562 1

Data from ChEMBL 36 via Core Engine