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Compound Detail

CHEMBL2086421

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C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2086421
Phase Preclinical
Structure Type BOTH
InChI Key JRNGHBUUFQDBPT-LAQRGFTBSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

646.8
MW (Da)
-1.93
ALogP
10
HBA
11
HBD
310.2
PSA (Ų)
0.03
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H42N12O5S
MW 646.78
Aromatic Rings 2
Heavy Atoms 45
NP-Likeness -0.31

Activity Summary

Ki 7 meas. best 10.96
EC50 2 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transmembrane protease serine 6
CHEMBL1795139
 Ki 10.96 9.72 0.0 2
Suppressor of tumorigenicity 14 protein
CHEMBL3018
 Ki 10.96 10.96 0.0 1
Trypsin
CHEMBL2095204
 Ki 9.01 9.01 1.0 1
Serine protease hepsin
CHEMBL2079849
 Ki 8.96 8.96 1.1 1
Transmembrane protease serine 11D
CHEMBL1795138
 Ki 8.08 8.08 8.4 1
Prothrombin
CHEMBL204
 Ki 6.2 6.2 637.0 1
Unchecked
CHEMBL612545
 EC50 5.29 5.2 5069.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Suppressor of tumorigenicity 14 protein Ki = 0.011 nM 10.96 Tight binding inhibition of human matriptase expressed in Drosophila melanogaste... 24900505
Transmembrane protease serine 6 Ki = 0.011 nM 10.96 Matriptase Inhibition: Enzymatic assays and Ki determination were performed at r... -
Trypsin Ki = 0.97 nM 9.01 Tight binding inhibition of human trypsin expressed in Drosophila melanogaster S... 24900505
Serine protease hepsin Ki = 1.1 nM 8.96 Tight binding inhibition of human hepsin expressed in Drosophila melanogaster S2... 24900505
Transmembrane protease serine 6 Ki = 3.3 nM 8.48 Tight binding inhibition of human matriptase2 expressed in Drosophila melanogast... 24900505
Transmembrane protease serine 11D Ki = 8.4 nM 8.08 Tight binding inhibition of human TMPRSS11D expressed in Drosophila melanogaster... 24900505
Prothrombin Ki = 637.0 nM 6.2 Mixed inhibition of human thrombin expressed in Drosophila melanogaster S2 cells... 24900505
Unchecked EC50 = 5069.0 nM 5.29 Cellular Assay-Influenza Virus Replication PR8 and X31 in Calu-3 Human Bronchial... -
Unchecked EC50 = 7698.0 nM 5.11 Cellular Assay-Influenza Virus Replication PR8 and X31 in Calu-3 Human Bronchial... -

Literature References

PubMed DOI Target Context # Activities
24900505 10.1021/ml3000534 Unchecked 5
24900505 10.1021/ml3000534 Suppressor of tumorigenicity 14 protein 3
24900505 10.1021/ml3000534 Transmembrane protease serine 6 1
24900505 10.1021/ml3000534 Serine protease hepsin 1
24900505 10.1021/ml3000534 Transmembrane protease serine 11D 1
24900505 10.1021/ml3000534 Trypsin 1
24900505 10.1021/ml3000534 Prothrombin 1
24900505 10.1021/ml3000534 Furin 1

Data from ChEMBL 36 via Core Engine