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Compound Detail

CHEMBL3898128

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O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3898128
Phase Preclinical
Structure Type MOL
InChI Key QLQATLKICSQBFO-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

360.1
MW (Da)
4.43
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9BrF3NO2
MW 360.13
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.31

Activity Summary

IC50 5 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KG-1
CHEMBL612264
 IC50 6.47 6.47 340.0 1
HL-60
CHEMBL383
 IC50 6.44 6.44 360.0 1
Jurkat
CHEMBL397
 IC50 6.3 6.3 500.0 1
NALM-6
CHEMBL614187
 IC50 6.16 6.16 690.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.82 4.82 15040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KG-1 IC50 = 340.0 nM 6.47 Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin... 31253529
HL-60 IC50 = 360.0 nM 6.44 Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi... 31253529
Jurkat IC50 = 500.0 nM 6.3 Cytotoxicity against human Jurkat cells incubated for 3 days by CellTiter-Glo lu... 31253529
NALM-6 IC50 = 690.0 nM 6.16 Cytotoxicity against human NALM6 cells incubated for 3 days by CellTiter-Glo lum... 31253529
NON-PROTEIN TARGET IC50 = 15040.0 nM 4.82 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28126437

Literature References

PubMed DOI Target Context # Activities
28126437 10.1016/j.bmc.2017.01.016 Mycobacterium tuberculosis 14
28126437 10.1016/j.bmc.2017.01.016 Mycobacterium kansasii 6
28126437 10.1016/j.bmc.2017.01.016 Mycobacterium avium 2
28126437 10.1016/j.bmc.2017.01.016 NON-PROTEIN TARGET 1
28126437 10.1016/j.bmc.2017.01.016 Unchecked 1
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