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Compound Detail

CHEMBL569918

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CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL569918
Phase Preclinical
Structure Type MOL
InChI Key UXEFAKYOWKPLSZ-ACRUOGEOSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

602.8
MW (Da)
-1.76
ALogP
7
HBA
12
HBD
290.1
PSA (Ų)
0.05
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H46N12O4
MW 602.75
Aromatic Rings 1
Heavy Atoms 43
NP-Likeness -0.09

Activity Summary

Ki 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Furin
CHEMBL2611
 Ki 9.0 9.0 1.0 1
Neuroendocrine convertase 1
CHEMBL3182
 Ki 8.77 8.77 1.7 1
Proprotein convertase subtilisin/kexin type 6
CHEMBL2951
 Ki 8.62 8.62 2.4 1
Proprotein convertase subtilisin/kexin type 5
CHEMBL2826
 Ki 8.44 8.44 3.6 1
Neuroendocrine convertase 2
CHEMBL2433
 Ki 5.86 5.86 1388.0 1
Proprotein convertase subtilisin/kexin type 7
CHEMBL2232
 Ki 5.29 5.29 5131.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Furin Ki = 1.0 nM 9.0 Inhibition of human furin by fluorescence assay 20038105
Neuroendocrine convertase 1 Ki = 1.7 nM 8.77 Inhibition of human PC1/3 expressed in Drosophila schneider 2 cells by fluoresce... 20038105
Proprotein convertase subtilisin/kexin type 6 Ki = 2.4 nM 8.62 Inhibition of human PACE4 expressed in Drosophila schneider 2 cells by fluoresce... 20038105
Proprotein convertase subtilisin/kexin type 5 Ki = 3.6 nM 8.44 Inhibition of human PC5/6 expressed in Drosophila schneider 2 cells by fluoresce... 20038105
Neuroendocrine convertase 2 Ki = 1388.0 nM 5.86 Inhibition of human PC2 expressed in Drosophila schneider 2 cells by fluorescenc... 20038105
Proprotein convertase subtilisin/kexin type 7 Ki = 5131.0 nM 5.29 Inhibition of human PC7 expressed in Drosophila schneider 2 cells by fluorescenc... 20038105

Literature References

PubMed DOI Target Context # Activities
20038105 10.1021/jm9012455 Furin 2
20038105 10.1021/jm9012455 Neuroendocrine convertase 1 1
20038105 10.1021/jm9012455 Proprotein convertase subtilisin/kexin type 6 1
20038105 10.1021/jm9012455 Proprotein convertase subtilisin/kexin type 5 1
20038105 10.1021/jm9012455 Neuroendocrine convertase 2 1
20038105 10.1021/jm9012455 Proprotein convertase subtilisin/kexin type 7 1
20038105 10.1021/jm9012455 Plasminogen 1
20038105 10.1021/jm9012455 Prothrombin 1
20038105 10.1021/jm9012455 Coagulation factor X 1

Data from ChEMBL 36 via Core Engine