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Compound Detail

CHEMBL5557310

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COc1cc(Nc2cccc(-c3cnc4cc(-c5cnn(C)c5)ccn34)n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5557310
Phase Preclinical
Structure Type MOL
InChI Key GGNOKLMJJZTFTR-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
4.57
ALogP
9
HBA
1
HBD
87.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N6O3
MW 456.51
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.33

Activity Summary

IC50 4 meas. best 8.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-14
CHEMBL3706570
 IC50 8.16 7.5667 7.0 3
K562
CHEMBL385
 IC50 6.02 6.02 960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-14 IC50 = 6.95 nM 8.16 Antiproliferative activity against human MOLM-14 cells assessed as inhibition of... 38056299
MOLM-14 IC50 = 27.52 nM 7.56 Antiproliferative activity against human MOLM-14 cells harboring FLT3-D835Y muta... 38056299
MOLM-14 IC50 = 105.2 nM 6.98 Antiproliferative activity against human MOLM-14 cells harboring FLT3-F691L muta... 38056299
K562 IC50 = 960.0 nM 6.02 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 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