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Compound Detail

CHEMBL3344310

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NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3344310
Phase Preclinical
Structure Type BOTH
InChI Key HZAMVGCSGRMXFV-ABYARXGNSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

655.8
MW (Da)
1.58
ALogP
7
HBA
9
HBD
208.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H37N7O5S
MW 655.78
Aromatic Rings 5
Heavy Atoms 47
NP-Likeness 0.13

Activity Summary

Ki 12 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Genome polyprotein
CHEMBL3559678
 Ki 5.38 4.98 4200.0 3
Genome polyprotein
CHEMBL5980
 Ki 5.38 5.065 4200.0 4
Unchecked
CHEMBL612545
 Ki 5.38 5.065 4200.0 4
Genome polyprotein
CHEMBL3308998
 Ki 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Genome polyprotein Ki = 4200.0 nM 5.38 Inhibition of dengue virus-1 NS2B-NS3 protease 25305334
Genome polyprotein Ki = 4200.0 nM 5.38 Inhibition of Dengue virus 1 NS2B-NS3 protease expressed in Escherichia coli usi... 26771861
Unchecked Ki = 4200.0 nM 5.38 Inhibition of DENV1 recombinant NS2B-NS3 protease expressed in Escherichia coli ... 27092412
Genome polyprotein Ki = 4800.0 nM 5.32 Inhibition of dengue virus-2 NS2B-NS3 protease 25305334
Genome polyprotein Ki = 4800.0 nM 5.32 Inhibition of Dengue virus 2 NS2B-NS3 protease expressed in Escherichia coli usi... 26771861
Unchecked Ki = 4800.0 nM 5.32 Inhibition of DENV2 recombinant NS2B-NS3 protease expressed in Escherichia coli ... 27092412
Genome polyprotein Ki = 11200.0 nM 4.95 Inhibition of dengue virus-4 NS2B-NS3 protease 25305334
Genome polyprotein Ki = 11200.0 nM 4.95 Inhibition of Dengue virus 4 NS2B-NS3 protease expressed in Escherichia coli usi... 26771861
Unchecked Ki = 11200.0 nM 4.95 Inhibition of DENV4 recombinant NS2B-NS3 protease expressed in Escherichia coli ... 27092412
Genome polyprotein Ki = 24400.0 nM 4.61 Inhibition of dengue virus-3 NS2B-NS3 protease 25305334
Genome polyprotein Ki = 24400.0 nM 4.61 Inhibition of Dengue virus 3 NS2B-NS3 protease expressed in Escherichia coli usi... 26771861
Unchecked Ki = 24400.0 nM 4.61 Inhibition of DENV3 recombinant NS2B-NS3 protease expressed in Escherichia coli ... 27092412

Literature References

PubMed DOI Target Context # Activities
25305334 10.1016/j.ejmech.2014.10.010 Genome polyprotein 4
26771861 10.1021/acs.jmedchem.5b01653 Genome polyprotein 4
27092412 10.1016/j.ejmech.2016.04.008 Unchecked 4

Data from ChEMBL 36 via Core Engine