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Compound Detail

CHEMBL5571612

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Cn1cc(-c2ccn3c(-c4cccc(Nc5ccc(Cl)cc5)n4)cnc3c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5571612
Phase Preclinical
Structure Type MOL
InChI Key WJNAMBKGAJGZGI-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.9
MW (Da)
5.19
ALogP
6
HBA
1
HBD
60.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17ClN6
MW 400.87
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -1.87

Activity Summary

IC50 4 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-14
CHEMBL3706570
 IC50 7.64 7.2167 23.1 3
K562
CHEMBL385
 IC50 6.13 6.13 736.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-14 IC50 = 23.07 nM 7.64 Antiproliferative activity against human MOLM-14 cells harboring FLT3-D835Y muta... 38056299
MOLM-14 IC50 = 28.8 nM 7.54 Antiproliferative activity against human MOLM-14 cells assessed as inhibition of... 38056299
MOLM-14 IC50 = 336.8 nM 6.47 Antiproliferative activity against human MOLM-14 cells harboring FLT3-F691L muta... 38056299
K562 IC50 = 736.0 nM 6.13 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