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Compound Detail

CHEMBL5188244

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CC(C)(C)[C@H](NC(=O)[C@H](CCCONC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCCONC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5188244
Phase Preclinical
Structure Type MOL
InChI Key UUDXTFLGGDWHLA-UNCTUWKVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

796.0
MW (Da)
-1.30
ALogP
10
HBA
15
HBD
370.4
PSA (Ų)
0.03
QED
2
Ro5 Violations
23
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H57N15O6
MW 795.95
Aromatic Rings 2
Heavy Atoms 57
NP-Likeness 0.05

Activity Summary

Ki 2 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Furin
CHEMBL2611
 Ki 11.0 11.0 0.0 1
Unchecked
CHEMBL612545
 Ki 6.16 6.16 690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Furin Ki = 0.0101 nM 11.0 Inhibition of recombinant human furin using Phac-Arg-Val-Arg-Arg-AMC as substrat... 34340303
Unchecked Ki = 690.0 nM 6.16 Inhibition of porcine trypsin using Mes-DArg-Gly-Arg-AMC as substrate and measur... 34340303

Literature References

PubMed DOI Target Context # Activities
34340303 10.1021/acs.jmedchem.1c00518 Furin 1
34340303 10.1021/acs.jmedchem.1c00518 Unchecked 1
34340303 10.1021/acs.jmedchem.1c00518 Coagulation factor X 1
34340303 10.1021/acs.jmedchem.1c00518 Prothrombin 1
34340303 10.1021/acs.jmedchem.1c00518 Plasminogen 1

Data from ChEMBL 36 via Core Engine