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Compound Detail

CHEMBL4103458

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

Basic Information

ChEMBL ID CHEMBL4103458
Phase Preclinical
Structure Type MOL
InChI Key UFNWIBYSOUCSGW-CNXVDZONSA-N
4
Targets
12
Activities
2
Assay Types
1
PK Parameters
17
Publications
0
Known Names

Molecular Properties

1027.4
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C51H90N14O8
MW 1027.37

Activity Summary

IC50 6 meas. best 4.6
Ki 6 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proprotein convertase subtilisin/kexin type 6
CHEMBL2951
 Ki 8.31 8.31 4.9 3
Furin
CHEMBL2611
 Ki 8.01 8.01 9.8 3
DU-145
CHEMBL613508
 IC50 4.6 4.6 25000.0 3
LNCaP
CHEMBL612518
 IC50 4.4 4.3833 40000.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.7 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proprotein convertase subtilisin/kexin type 6 Ki = 4.9 nM 8.31 Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyr... 28287731
Proprotein convertase subtilisin/kexin type 6 Ki = 4.9 nM 8.31 Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu... 30180568
Proprotein convertase subtilisin/kexin type 6 Ki = 4.9 nM 8.31 Inhibition of recombinant human PACE4 using pGlu-Arg-Thr-Lys-Arg-AMC peptide as ... 30501188
Furin Ki = 9.8 nM 8.01 Inhibition of recombinant human furin expressed in drosophila S2 cells using pyr... 28287731
Furin Ki = 9.8 nM 8.01 Inhibition of recombinant human furin expressed in S2 insect cells using pyroGlu... 30180568
Furin Ki = 9.8 nM 8.01 Inhibition of recombinant human furin using pGlu-Arg-Thr-Lys-Arg-AMC peptide as ... 30501188
DU-145 IC50 = 25000.0 nM 4.6 Antiproliferative activity against human DU145 cells assessed as reduction in me... 28287731
DU-145 IC50 = 25000.0 nM 4.6 Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay 30180568
DU-145 IC50 = 25000.0 nM 4.6 Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay 30501188
LNCaP IC50 = 40000.0 nM 4.4 Antiproliferative activity against human LNCAP cells assessed as reduction in me... 28287731
LNCaP IC50 = 40000.0 nM 4.4 Antiproliferative activity against human LNCAP cells after 72 hrs by MTT assay 30501188
LNCaP IC50 = 45000.0 nM 4.35 Antiproliferative activity against human LNCAP cells after 72 hrs by MTT assay 30180568

Literature References

PubMed DOI Target Context # Activities
30180568 10.1021/acs.jmedchem.8b01144 LNCaP 3
30180568 10.1021/acs.jmedchem.8b01144 Unchecked 1
30501188 10.1021/acs.jmedchem.8b01381 Proprotein convertase subtilisin/kexin type 6 1
30501188 10.1021/acs.jmedchem.8b01381 Furin 1
30501188 10.1021/acs.jmedchem.8b01381 Unchecked 1
30501188 10.1021/acs.jmedchem.8b01381 DU-145 1
30501188 10.1021/acs.jmedchem.8b01381 LNCaP 1
30180568 10.1021/acs.jmedchem.8b01144 Mus musculus 1
30180568 10.1021/acs.jmedchem.8b01144 ADMET 1
30180568 10.1021/acs.jmedchem.8b01144 DU-145 1
28287731 10.1021/acs.jmedchem.6b01499 Proprotein convertase subtilisin/kexin type 6 1
30180568 10.1021/acs.jmedchem.8b01144 Furin 1
30180568 10.1021/acs.jmedchem.8b01144 Proprotein convertase subtilisin/kexin type 6 1
28287731 10.1021/acs.jmedchem.6b01499 LNCaP 1
28287731 10.1021/acs.jmedchem.6b01499 DU-145 1
28287731 10.1021/acs.jmedchem.6b01499 Unchecked 1
28287731 10.1021/acs.jmedchem.6b01499 Furin 1

Data from ChEMBL 36 via Core Engine