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

CHEMBL1760322

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
Cc1cc(O[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1760322
Phase Preclinical
Structure Type MOL
InChI Key DUBRLRRJAJGWMU-LJQANCHMSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
3.79
ALogP
4
HBA
3
HBD
70.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26F2N2O3
MW 392.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.59

Activity Summary

IC50 2 meas. best 6.64
Ki 2 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 Ki 8.92 8.92 1.2 2
Cytochrome P450 2D6
CHEMBL289
 IC50 6.64 6.64 230.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.1 6.1 790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor Ki = 1.2 nM 8.92 Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA... 21334206
Lethal factor Ki = 1.2 nM 8.92 Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal c... 22342144
Cytochrome P450 2D6 IC50 = 230.0 nM 6.64 Inhibition of CYP2D6 22342144
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 790.0 nM 6.1 Inhibition of human ERG by fluorescence polarization assay 22342144

Literature References

PubMed DOI Target Context # Activities
22342144 10.1016/j.bmcl.2012.01.095 Rattus norvegicus 4
21334206 10.1016/j.bmcl.2011.02.010 Rattus norvegicus 2
22342144 10.1016/j.bmcl.2012.01.095 ADMET 2
22342144 10.1016/j.bmcl.2012.01.095 Unchecked 1
21334206 10.1016/j.bmcl.2011.02.010 Lethal factor 1
22342144 10.1016/j.bmcl.2012.01.095 Lethal factor 1
22342144 10.1016/j.bmcl.2012.01.095 RAW264.7 1
22342144 10.1016/j.bmcl.2012.01.095 Interstitial collagenase 1
22342144 10.1016/j.bmcl.2012.01.095 Stromelysin-1 1
22342144 10.1016/j.bmcl.2012.01.095 Matrix metalloproteinase-9 1
22342144 10.1016/j.bmcl.2012.01.095 Macrophage metalloelastase 1
22342144 10.1016/j.bmcl.2012.01.095 Matrix metalloproteinase-14 1
22342144 10.1016/j.bmcl.2012.01.095 Cytochrome P450 2D6 1
22342144 10.1016/j.bmcl.2012.01.095 Voltage-gated inwardly rectifying potassium channel KCNH2 1
22342144 10.1016/j.bmcl.2012.01.095 No relevant target 1
22342144 10.1016/j.bmcl.2012.01.095 Liver microsomes 1
22342144 10.1016/j.bmcl.2012.01.095 Plasma 1

Data from ChEMBL 36 via Core Engine