Compound Detail
CHEMBL4242118
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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)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(C(=N)N)cc1)C(=O)NCCc1c[nH]c2ccccc12)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4242118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCYODKJAWZHUKQ-AHBUCWKJSA-N |
4
Targets
5
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1454.9
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.12
Ki 2 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proprotein convertase subtilisin/kexin type 6 CHEMBL2951 | Ki | 7.39 | 7.39 | 41.0 | 1 |
| Furin CHEMBL2611 | Ki | 7.1 | 7.1 | 80.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.12 | 4.835 | 7500.0 | 2 |
| LNCaP CHEMBL612518 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | 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 | = | 41.0 | nM | 7.39 | Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu... | 30180568 |
| Furin | Ki | = | 80.0 | nM | 7.1 | Inhibition of recombinant human furin expressed in S2 insect cells using pyroGlu... | 30180568 |
| DU-145 | IC50 | = | 7500.0 | nM | 5.12 | Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay | 30180568 |
| LNCaP | IC50 | = | 13000.0 | nM | 4.89 | Antiproliferative activity against human LNCAP cells after 72 hrs by MTT assay | 30180568 |
| DU-145 | IC50 | = | 28000.0 | nM | 4.55 | Cytotoxicity against human DU145 cells assessed as reduction in live cells after... | 30180568 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30180568 | 10.1021/acs.jmedchem.8b01144 | DU-145 | 4 |
| 30180568 | 10.1021/acs.jmedchem.8b01144 | Proprotein convertase subtilisin/kexin type 6 | 1 |
| 30180568 | 10.1021/acs.jmedchem.8b01144 | Furin | 1 |
| 30180568 | 10.1021/acs.jmedchem.8b01144 | Unchecked | 1 |
| 30180568 | 10.1021/acs.jmedchem.8b01144 | LNCaP | 1 |
| 30180568 | 10.1021/acs.jmedchem.8b01144 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine