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Compound Detail

CHEMBL205548

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N=C(N)Nc1ccc(O[C@H]2C[C@@H](Oc3ccc(NC(=N)N)cc3NC(=N)N)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)c(NC(=N)N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL205548
Phase Preclinical
Structure Type MOL
InChI Key SWPCXTNDGTURLE-MHGIMSBQSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

610.7
MW (Da)
-1.40
ALogP
8
HBA
18
HBD
389.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H38N18O2
MW 610.69
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness -0.06

Activity Summary

IC50 9 meas. best 6.0
Ki 5 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 Ki 7.19 7.19 65.0 1
Furin
CHEMBL2611
 Ki 6.77 6.77 169.0 2
Genome polyprotein
CHEMBL3308998
 IC50 6.0 6.0 1000.0 1
Genome polyprotein
CHEMBL3559678
 IC50 6.0 6.0 1000.0 3
Genome polyprotein
CHEMBL5419
 IC50 5.92 5.92 1200.0 1
Unchecked
CHEMBL612545
 IC50 5.52 5.27 3000.0 4
Unchecked
CHEMBL612545
 Ki 4.81 4.81 15430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor Ki = 65.0 nM 7.19 Inhibition of Bacillus anthracis LF by FRET assay 16386899
Furin Ki = 169.0 nM 6.77 Inhibition of human recombinant furin-dependent anthrax protective antigen proce... 18977558
Furin Ki = 169.0 nM 6.77 Inhibition of Recombinant vaccinia-expressed furin (unknown origin) using Pyr-RT... 34340303
Genome polyprotein IC50 = 1000.0 nM 6.0 Inhibition of dengue virus-4 NS2B-NS3 protease 25305334
Genome polyprotein IC50 = 1000.0 nM 6.0 Inhibition of dengue virus-3 NS2B-NS3 protease 25305334
Genome polyprotein IC50 = 1000.0 nM 6.0 Inhibition of dengue virus-1 NS2B-NS3 protease 25305334
Genome polyprotein IC50 = 1000.0 nM 6.0 Inhibition of dengue virus-2 NS2B-NS3 protease 25305334
Genome polyprotein IC50 = 1200.0 nM 5.92 Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli us... 34458734
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of DENV1 N-terminally hexa-His tagged NS2B (48 to 95 residues) -NS3 (... 27092412
Unchecked IC50 = 5000.0 nM 5.3 Inhibition of DENV2 N-terminally hexa-His tagged NS2B (48 to 95 residues) -NS3 (... 27092412
Unchecked IC50 = 5000.0 nM 5.3 Inhibition of DENV3 N-terminally hexa-His tagged NS2B (48 to 95 residues) -NS3 (... 27092412
Unchecked IC50 = 11000.0 nM 4.96 Inhibition of DENV4 N-terminally hexa-His tagged NS2B (48 to 95 residues) -NS3 (... 27092412
Unchecked Ki = 15430.0 nM 4.81 Inhibition of DENV2 recombinant NS2B-NS3 protease expressed in Escherichia coli ... 27092412

Literature References

PubMed DOI Target Context # Activities
27092412 10.1016/j.ejmech.2016.04.008 Unchecked 5
25305334 10.1016/j.ejmech.2014.10.010 Genome polyprotein 4
34340303 10.1021/acs.jmedchem.1c00518 Unchecked 3
18977558 10.1016/j.ejmech.2008.09.028 Furin 2
34340303 10.1021/acs.jmedchem.1c00518 Furin 2
16386899 10.1016/j.bmcl.2005.12.038 Lethal factor 1
34340303 10.1021/acs.jmedchem.1c00518 HT-1080 1
34340303 10.1021/acs.jmedchem.1c00518 RAW264.7 1
34458734 10.1039/D1MD00080B Genome polyprotein 1

Data from ChEMBL 36 via Core Engine