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Compound Detail

CHEMBL4461853

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N#Cc1ccc(NC(=O)c2cc(Br)c(-c3ccccc3)cc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4461853
Phase Preclinical
Structure Type MOL
InChI Key NWBOGOFMFMQCAW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

393.2
MW (Da)
4.95
ALogP
3
HBA
2
HBD
73.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13BrN2O2
MW 393.24
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.03

Activity Summary

IC50 2 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.16 6.16 700.0 1
KG-1
CHEMBL612264
 IC50 6.07 6.07 850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 700.0 nM 6.16 Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi... 31253529
KG-1 IC50 = 850.0 nM 6.07 Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin... 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

Data from ChEMBL 36 via Core Engine