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Compound Detail

CHEMBL3397768

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O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Br)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3397768
Phase Preclinical
Structure Type MOL
InChI Key ZKCFHRYMOQJJGQ-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
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 -1.42

Activity Summary

IC50 10 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.24 6.24 580.0 1
Jurkat
CHEMBL397
 IC50 6.21 6.21 620.0 1
KG-1
CHEMBL612264
 IC50 6.21 6.21 610.0 1
NALM-6
CHEMBL614187
 IC50 5.96 5.96 1090.0 1
Unchecked
CHEMBL612545
 IC50 5.78 5.735 1660.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.74 5.74 1810.0 1
MONO-MAC-6
CHEMBL2366062
 IC50 5.7 5.41 2000.0 2
HepG2
CHEMBL395
 IC50 5.26 5.26 5500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 580.0 nM 6.24 Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi... 31253529
KG-1 IC50 = 610.0 nM 6.21 Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin... 31253529
Jurkat IC50 = 620.0 nM 6.21 Cytotoxicity against human Jurkat cells incubated for 3 days by CellTiter-Glo lu... 31253529
NALM-6 IC50 = 1090.0 nM 5.96 Cytotoxicity against human NALM6 cells incubated for 3 days by CellTiter-Glo lum... 31253529
Unchecked IC50 = 1660.0 nM 5.78 Inhibition of NS-1in Zika virus 33689873
NON-PROTEIN TARGET IC50 = 1810.0 nM 5.74 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28126437
MONO-MAC-6 IC50 = 2000.0 nM 5.7 Cytostatic activity against human MONO-MAC-6 cells assessed as reduction in cell... 28384546
Unchecked IC50 = 2060.0 nM 5.69 Inhibition of envelope protein in Zika virus 33689873
HepG2 IC50 = 5500.0 nM 5.26 Cytostatic activity against human HepG2 cells assessed as reduction in cell viab... 28384546
MONO-MAC-6 IC50 = 7600.0 nM 5.12 Cytostatic activity against human MONO-MAC-6 cells assessed as cell viability af... 26210507

Literature References

PubMed DOI Target Context # Activities
28126437 10.1016/j.bmc.2017.01.016 Mycobacterium tuberculosis 14
25593095 10.1016/j.bmc.2014.12.019 Mycobacterium kansasii 6
28126437 10.1016/j.bmc.2017.01.016 Mycobacterium kansasii 6
26210507 10.1016/j.ejmech.2015.07.001 Unchecked 5
26210507 10.1016/j.ejmech.2015.07.001 Mycobacterium tuberculosis 4
26210507 10.1016/j.ejmech.2015.07.001 No relevant target 3
28384546 10.1016/j.ejmech.2017.03.047 Mycobacterium tuberculosis 2
25593095 10.1016/j.bmc.2014.12.019 Mycobacterium tuberculosis 2
28384546 10.1016/j.ejmech.2017.03.047 ADMET 2
33689873 10.1016/j.bmcl.2021.127906 ADMET 2
33689873 10.1016/j.bmcl.2021.127906 Unchecked 2
28126437 10.1016/j.bmc.2017.01.016 Mycobacterium avium 2
26210507 10.1016/j.ejmech.2015.07.001 Mycobacteroides abscessus 2
25593095 10.1016/j.bmc.2014.12.019 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