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Compound Detail

CHEMBL5202322

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CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5202322
Phase Preclinical
Structure Type MOL
InChI Key QOWAEIBXQANIDD-UNCTUWKVSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

781.9
MW (Da)
-1.02
ALogP
8
HBA
15
HBD
352.0
PSA (Ų)
0.04
QED
2
Ro5 Violations
21
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H56FN15O4
MW 781.94
Aromatic Rings 2
Heavy Atoms 56
NP-Likeness -0.19

Activity Summary

IC50 1 meas. best 9.25
Ki 1 meas. best 10.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Furin
CHEMBL2611
 Ki 10.65 10.65 0.0 1
Furin
CHEMBL2611
 IC50 9.25 9.25 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Furin Ki = 0.0223 nM 10.65 Inhibition of furin (unknown origin) 34340303
Furin IC50 = 0.56 nM 9.25 Inhibition of furin (unknown origin) 34340303

Literature References

PubMed DOI Target Context # Activities
34340303 10.1021/acs.jmedchem.1c00518 Furin 2
34340303 10.1021/acs.jmedchem.1c00518 No relevant target 1

Data from ChEMBL 36 via Core Engine