Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2313117

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Br)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2313117
Phase Preclinical
Structure Type MOL
InChI Key RHNWUOJJYHDFQF-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
2
PK Parameters
17
Publications
0
Known Names

Molecular Properties

428.1
MW (Da)
5.44
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.63
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H8BrF6NO2
MW 428.13
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.20

Activity Summary

IC50 8 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.54 6.54 290.0 1
KG-1
CHEMBL612264
 IC50 6.52 6.52 300.0 1
Jurkat
CHEMBL397
 IC50 6.46 6.46 350.0 1
NALM-6
CHEMBL614187
 IC50 6.23 6.23 590.0 1
Unchecked
CHEMBL612545
 IC50 5.91 5.91 1240.0 1
ADMET
CHEMBL612558
 IC50 5.31 5.31 4900.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.11 5.11 7800.0 1
Transmembrane protease serine 4
CHEMBL2331048
 IC50 4.89 4.89 13000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.8667 hr Homo sapiens
T1/2 0.485 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 290.0 nM 6.54 Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi... 31253529
KG-1 IC50 = 300.0 nM 6.52 Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin... 31253529
Jurkat IC50 = 350.0 nM 6.46 Cytotoxicity against human Jurkat cells incubated for 3 days by CellTiter-Glo lu... 31253529
NALM-6 IC50 = 590.0 nM 6.23 Cytotoxicity against human NALM6 cells incubated for 3 days by CellTiter-Glo lum... 31253529
Unchecked IC50 = 1240.0 nM 5.91 Inhibition of KIX-RLucN fused CBP (unknown origin) binding to KID-RLucC fused CR... 31253529
ADMET IC50 = 4900.0 nM 5.31 Cytotoxicity against mouse macrophage cell line J774.1 (ATCC TIB-67) for 3 days ... 23211970
NON-PROTEIN TARGET IC50 = 7800.0 nM 5.11 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28126437
Transmembrane protease serine 4 IC50 = 13000.0 nM 4.89 Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused ... 23414802

Literature References

PubMed DOI Target Context # Activities
28126437 10.1016/j.bmc.2017.01.016 Mycobacterium kansasii 6
31253529 10.1016/j.bmcl.2019.06.023 ADMET 2
24831826 10.1021/jm5004733 Transcription factor Jun 2
28126437 10.1016/j.bmc.2017.01.016 Mycobacterium tuberculosis 2
28126437 10.1016/j.bmc.2017.01.016 Mycobacterium avium 2
31253529 10.1016/j.bmcl.2019.06.023 Unchecked 2
28126437 10.1016/j.bmc.2017.01.016 Unchecked 1
30929953 10.1016/j.bmcl.2019.03.022 Bifunctional dihydrofolate reductase-thymidylate synthase 1
31253529 10.1016/j.bmcl.2019.06.023 Bone marrow cell 1
31253529 10.1016/j.bmcl.2019.06.023 NALM-6 1
31253529 10.1016/j.bmcl.2019.06.023 Jurkat 1
31253529 10.1016/j.bmcl.2019.06.023 KG-1 1
31253529 10.1016/j.bmcl.2019.06.023 HL-60 1
23211970 10.1016/j.bmc.2012.10.056 ADMET 1
28126437 10.1016/j.bmc.2017.01.016 NON-PROTEIN TARGET 1
23414802 10.1016/j.bmcl.2013.01.055 Transmembrane protease serine 4 1
23211970 10.1016/j.bmc.2012.10.056 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine