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Compound Detail

CHEMBL5574627

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Cn1cc(-c2ccn3c(-c4cccc(Nc5cc(C(C)(C)C)nn5C)n4)cnc3c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5574627
Phase Preclinical
Structure Type MOL
InChI Key KKUZKZDBXDRLKE-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
4.57
ALogP
8
HBA
1
HBD
77.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N8
MW 426.53
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.87

Activity Summary

IC50 4 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-14
CHEMBL3706570
 IC50 8.59 8.1667 2.6 3
K562
CHEMBL385
 IC50 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-14 IC50 = 2.59 nM 8.59 Antiproliferative activity against human MOLM-14 cells harboring FLT3-D835Y muta... 38056299
MOLM-14 IC50 = 3.8 nM 8.42 Antiproliferative activity against human MOLM-14 cells assessed as inhibition of... 38056299
MOLM-14 IC50 = 32.59 nM 7.49 Antiproliferative activity against human MOLM-14 cells harboring FLT3-F691L muta... 38056299
K562 IC50 = 210.0 nM 6.68 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