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Compound Detail

CHEMBL3356589

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CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356589
Phase Preclinical
Structure Type BOTH
InChI Key PFSNIQDNVQKULM-TUFLPTIASA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

652.8
MW (Da)
-1.01
ALogP
10
HBA
9
HBD
277.4
PSA (Ų)
0.03
QED
2
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H48N10O6S
MW 652.82
Aromatic Rings 1
Heavy Atoms 45
NP-Likeness 0.02

Activity Summary

Ki 5 meas. best 9.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine protease hepsin
CHEMBL2079849
 Ki 9.66 9.25 0.2 2
Suppressor of tumorigenicity 14 protein
CHEMBL3018
 Ki 9.04 9.04 0.9 1
Suppressor of tumorigenicity 14 protein homolog
CHEMBL3745587
 Ki 7.98 7.98 10.4 1
Hepatocyte growth factor activator
CHEMBL3351190
 Ki 7.28 7.28 53.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine protease hepsin Ki = 0.22 nM 9.66 Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate... 25408834
Suppressor of tumorigenicity 14 protein Ki = 0.92 nM 9.04 Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluo... 25408834
Serine protease hepsin Ki = 1.45 nM 8.84 Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubat... 26711145
Suppressor of tumorigenicity 14 protein homolog Ki = 10.4 nM 7.98 Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preinc... 26711145
Hepatocyte growth factor activator Ki = 53.0 nM 7.28 Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate b... 25408834

Literature References

PubMed DOI Target Context # Activities
25408834 10.1021/ml500254r Hepatocyte growth factor activator 3
25408834 10.1021/ml500254r Unchecked 2
25408834 10.1021/ml500254r Suppressor of tumorigenicity 14 protein 1
25408834 10.1021/ml500254r Serine protease hepsin 1
26711145 10.1016/j.bmcl.2015.12.023 Serine protease hepsin 1
26711145 10.1016/j.bmcl.2015.12.023 Suppressor of tumorigenicity 14 protein homolog 1

Data from ChEMBL 36 via Core Engine