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Compound Detail

CHEMBL1269994

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

Basic Information

ChEMBL ID CHEMBL1269994
Phase Preclinical
Structure Type MOL
InChI Key RCTYLDJWEDNGIO-LJQANCHMSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
3.83
ALogP
4
HBA
4
HBD
73.4
PSA (Ų)
0.28
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 C21H27F2N3O2
MW 391.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.76

Activity Summary

Ki 3 meas. best 9.62
IC50 2 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 Ki 9.62 9.62 0.2 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.91 5.91 1230.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.87 5.87 1350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor Ki = 0.24 nM 9.62 Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA... 20864339
Lethal factor Ki = 0.24 nM 9.62 Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA... 21334206
Lethal factor Ki = 0.24 nM 9.62 Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal c... 22342144
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1230.0 nM 5.91 Inhibition of human ERG by fluorescence polarization assay 22342144
Cytochrome P450 2D6 IC50 = 1350.0 nM 5.87 Inhibition of CYP2D6 22342144

Literature References

PubMed DOI Target Context # Activities
20864339 10.1016/j.bmcl.2010.08.058 Unchecked 5
22342144 10.1016/j.bmcl.2012.01.095 Rattus norvegicus 4
21334206 10.1016/j.bmcl.2011.02.010 Rattus norvegicus 3
20864339 10.1016/j.bmcl.2010.08.058 No relevant target 2
22342144 10.1016/j.bmcl.2012.01.095 ADMET 2
22342144 10.1016/j.bmcl.2012.01.095 Unchecked 1
20864339 10.1016/j.bmcl.2010.08.058 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
21334206 10.1016/j.bmcl.2011.02.010 Lethal factor 1

Data from ChEMBL 36 via Core Engine