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Compound Detail

CHEMBL5177253

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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(CN)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5177253
Phase Preclinical
Structure Type MOL
InChI Key OHGVYZIHLIULCP-HPUNYJORSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

751.0
MW (Da)
-0.99
ALogP
8
HBA
14
HBD
328.1
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 C36H58N14O4
MW 750.95
Aromatic Rings 2
Heavy Atoms 54
NP-Likeness 0.03

Activity Summary

IC50 1 meas. best 8.02
Ki 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Furin
CHEMBL2611
 Ki 8.6 8.6 2.5 1
Furin
CHEMBL2611
 IC50 8.02 8.02 9.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Furin Ki = 2.52 nM 8.6 Inhibition of furin (unknown origin) 34340303
Furin IC50 = 9.53 nM 8.02 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