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Compound Detail

CHEMBL5569292

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Cn1nc(C(C)(C)C)cc1Nc1cccc(-c2cnc3cc(-c4ccc(S(C)(=O)=O)cc4)ccn23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5569292
Phase Preclinical
Structure Type MOL
InChI Key DCGNRIGPWGMKGV-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
5.24
ALogP
8
HBA
1
HBD
94.2
PSA (Ų)
0.35
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N6O2S
MW 500.63
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.57

Activity Summary

IC50 4 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-14
CHEMBL3706570
 IC50 8.37 7.97 4.3 3
K562
CHEMBL385
 IC50 6.16 6.16 688.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-14 IC50 = 4.3 nM 8.37 Antiproliferative activity against human MOLM-14 cells assessed as inhibition of... 38056299
MOLM-14 IC50 = 5.32 nM 8.27 Antiproliferative activity against human MOLM-14 cells harboring FLT3-D835Y muta... 38056299
MOLM-14 IC50 = 54.16 nM 7.27 Antiproliferative activity against human MOLM-14 cells harboring FLT3-F691L muta... 38056299
K562 IC50 = 688.0 nM 6.16 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