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Compound Detail

CHEMBL5568659

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CCc1ccc(Nc2cccc(-c3cnc4cc(-c5cnn(C)c5)ccn34)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5568659
Phase Preclinical
Structure Type MOL
InChI Key MRLWRAWHNFVCJE-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
5.10
ALogP
6
HBA
1
HBD
60.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N6
MW 394.48
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -1.73

Activity Summary

IC50 4 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-14
CHEMBL3706570
 IC50 8.44 7.67 3.6 3
K562
CHEMBL385
 IC50 6.03 6.03 927.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-14 IC50 = 3.62 nM 8.44 Antiproliferative activity against human MOLM-14 cells harboring FLT3-D835Y muta... 38056299
MOLM-14 IC50 = 9.03 nM 8.04 Antiproliferative activity against human MOLM-14 cells assessed as inhibition of... 38056299
MOLM-14 IC50 = 294.47 nM 6.53 Antiproliferative activity against human MOLM-14 cells harboring FLT3-F691L muta... 38056299
K562 IC50 = 927.0 nM 6.03 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