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Compound Detail

CHEMBL3741422

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N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3741422
Phase Preclinical
Structure Type MOL
InChI Key HFILJVMGCLLRPV-YTCPBCGMSA-N
4
Targets
14
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

644.8
MW (Da)
1.58
ALogP
7
HBA
8
HBD
227.5
PSA (Ų)
0.05
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H44N8O5
MW 644.78
Aromatic Rings 3
Heavy Atoms 47
NP-Likeness -0.25

Activity Summary

IC50 9 meas. best 6.43
EC50 3 meas. best 5.1
Ki 2 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.51 6.39 307.0 2
Unchecked
CHEMBL612545
 IC50 6.43 6.285 367.0 2
Genome polyprotein
CHEMBL5980
 IC50 6.4 6.285 400.0 4
Genome polyprotein
CHEMBL5419
 IC50 6.1 5.64 800.0 3
dengue virus type 2
CHEMBL613966
 EC50 5.1 5.085 7940.0 2
Genome polyprotein
CHEMBL5980
 EC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 307.0 nM 6.51 Inhibition of Dengue virus serotype-2 NS2B-NS3 protease using 2-Abz-Nle-Lys-Arg-... 26562070
Unchecked IC50 = 367.0 nM 6.43 Inhibition of Dengue virus serotype-2 NS2B-NS3 protease using 2-Abz-Nle-Lys-Arg-... 26562070
Genome polyprotein IC50 = 400.0 nM 6.4 Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated with protei... 31176698
Genome polyprotein IC50 = 400.0 nM 6.4 Inhibition of Dengue virus 2 NS2B-NS3 protease using Abz-Nle-Lys-Arg-Arg-Ser-Tyr... 34592636
Unchecked Ki = 536.0 nM 6.27 Inhibition of West Nile virus NS2B-NS3 protease using 2-Abz-Gly-Leu-Lys-Arg-Gly-... 26562070
Genome polyprotein IC50 = 680.0 nM 6.17 Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia... 32605372
Genome polyprotein IC50 = 680.0 nM 6.17 Inhibition of DENV-2 NS2B-NS3 protease by biochemical enzymatic assay 36893626
Unchecked IC50 = 728.0 nM 6.14 Inhibition of West Nile virus NS2B-NS3 protease using 2-Abz-Gly-Leu-Lys-Arg-Gly-... 26562070
Genome polyprotein IC50 = 800.0 nM 6.1 Inhibition of West Nile virus NS2B-NS3 protease preincubated with protein for 15... 31176698
Genome polyprotein IC50 = 3900.0 nM 5.41 Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL... 32605372
Genome polyprotein IC50 = 3900.0 nM 5.41 Inhibition of West Nile virus NS2B-NS3 protease by biochemical enzymatic assay 36893626
dengue virus type 2 EC50 = 7940.0 nM 5.1 Antiviral activity against Dengue virus serotype-2 infected in African green mon... 26562070
dengue virus type 2 EC50 = 8600.0 nM 5.07 Antiviral activity against DENV2 infected in human HuH7 cells assessed as reduct... 32605372
Genome polyprotein EC50 = 16000.0 nM 4.8 Inhibition of Dengue virus serotype 2 NS2B-NS3 protease transfected in human HeL... 32605372

Literature References

PubMed DOI Target Context # Activities
26562070 10.1021/acs.jmedchem.5b01441 Unchecked 8
32605372 10.1021/acs.jmedchem.0c00413 Genome polyprotein 6
36893626 10.1016/j.ejmech.2023.115227 Genome polyprotein 4
31176698 10.1016/j.bmcl.2019.05.054 Genome polyprotein 4
34592636 10.1016/j.bmc.2021.116412 Genome polyprotein 3
31804823 10.1021/acs.jmedchem.9b00759 Genome polyprotein 3
32605372 10.1021/acs.jmedchem.0c00413 dengue virus type 2 2
31176698 10.1016/j.bmcl.2019.05.054 Trypsin 2
31176698 10.1016/j.bmcl.2019.05.054 ADMET 1
36893626 10.1016/j.ejmech.2023.115227 HeLa 1
32605372 10.1021/acs.jmedchem.0c00413 No relevant target 1
32605372 10.1021/acs.jmedchem.0c00413 Huh-7 1
32605372 10.1021/acs.jmedchem.0c00413 Prothrombin 1
32605372 10.1021/acs.jmedchem.0c00413 Trypsin 1
32605372 10.1021/acs.jmedchem.0c00413 HeLa 1
31176698 10.1016/j.bmcl.2019.05.054 Prothrombin 1
26562070 10.1021/acs.jmedchem.5b01441 No relevant target 1
26562070 10.1021/acs.jmedchem.5b01441 ADMET 1
26562070 10.1021/acs.jmedchem.5b01441 dengue virus type 2 1
26562070 10.1021/acs.jmedchem.5b01441 Trypsin 1

Data from ChEMBL 36 via Core Engine