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Compound Detail

CHEMBL5566854

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Cn1cc(-c2ccn3c(-c4cccc(NCc5c(F)cccc5F)n4)cnc3c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5566854
Phase Preclinical
Structure Type MOL
InChI Key XEGXTANPXPXXKN-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
4.69
ALogP
6
HBA
1
HBD
60.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18F2N6
MW 416.44
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.86

Activity Summary

IC50 4 meas. best 8.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-14
CHEMBL3706570
 IC50 8.88 7.7867 1.3 3
K562
CHEMBL385
 IC50 6.92 6.92 119.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-14 IC50 = 1.31 nM 8.88 Antiproliferative activity against human MOLM-14 cells assessed as inhibition of... 38056299
MOLM-14 IC50 = 5.9 nM 8.23 Antiproliferative activity against human MOLM-14 cells harboring FLT3-D835Y muta... 38056299
K562 IC50 = 119.0 nM 6.92 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 38056299
MOLM-14 IC50 = 566.3 nM 6.25 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