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Compound Detail

CHEMBL4551427

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N#Cc1ccc(NC(=O)c2cc(Br)ccc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4551427
Phase Preclinical
Structure Type MOL
InChI Key BQHRPEUBRUDANE-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

317.1
MW (Da)
3.28
ALogP
3
HBA
2
HBD
73.1
PSA (Ų)
0.89
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 C14H9BrN2O2
MW 317.14
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.59

Activity Summary

IC50 3 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.21 6.21 620.0 1
KG-1
CHEMBL612264
 IC50 5.89 5.89 1290.0 1
Unchecked
CHEMBL612545
 IC50 5.52 5.52 3030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 620.0 nM 6.21 Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi... 31253529
KG-1 IC50 = 1290.0 nM 5.89 Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin... 31253529
Unchecked IC50 = 3030.0 nM 5.52 Inhibition of KIX-RLucN fused CBP (unknown origin) binding to KID-RLucC fused CR... 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 Unchecked 1

Data from ChEMBL 36 via Core Engine