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Compound Detail

CHEMBL4447525

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N#Cc1ccc(NC(=O)c2cc(Br)c3cccnc3c2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4447525
Phase Preclinical
Structure Type MOL
InChI Key YEALRBCAGQBMKA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

368.2
MW (Da)
3.83
ALogP
4
HBA
2
HBD
86.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H10BrN3O2
MW 368.19
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.40

Activity Summary

IC50 3 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NALM-6
CHEMBL614187
 IC50 6.68 6.68 210.0 1
Jurkat
CHEMBL397
 IC50 6.64 6.64 230.0 1
HL-60
CHEMBL383
 IC50 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NALM-6 IC50 = 210.0 nM 6.68 Cytotoxicity against human NALM6 cells incubated for 3 days by CellTiter-Glo lum... 31253529
Jurkat IC50 = 230.0 nM 6.64 Cytotoxicity against human Jurkat cells incubated for 3 days by CellTiter-Glo lu... 31253529
HL-60 IC50 = 330.0 nM 6.48 Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi... 31253529

Literature References

PubMed DOI Target Context # Activities
31253529 10.1016/j.bmcl.2019.06.023 HL-60 1
31253529 10.1016/j.bmcl.2019.06.023 KG-1 1
31253529 10.1016/j.bmcl.2019.06.023 Jurkat 1
31253529 10.1016/j.bmcl.2019.06.023 NALM-6 1

Data from ChEMBL 36 via Core Engine