Compound Detail
CHEMBL1790497
DITEKIREN 🧪 Phase II
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🧪 Phase II
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
Basic Information
| ChEMBL ID | CHEMBL1790497 |
| Name | DITEKIREN |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | SASWSEQJAITMKS-JJNNLWIXSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
9
Publications
5
Known Names
Molecular Properties
930.2
MW (Da)
4.70
ALogP
10
HBA
6
HBD
228.1
PSA (Ų)
0.08
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
IC50 5 meas. best 9.96
Kd 1 meas. best 10.4
Ki 1 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | Ki | 10.4 | 10.4 | 0.0 | 1 |
| ADMET CHEMBL612558 | Kd | 10.4 | 10.4 | 0.0 | 1 |
| Renin CHEMBL286 | IC50 | 9.96 | 9.775 | 0.1 | 2 |
| Cathepsin D CHEMBL4106 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| Pepsin A CHEMBL2714 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | Kd | = | 0.04 | nM | 10.4 | The dissociation constant determined by fluorescence displacement assay | 2066983 |
| Renin | Ki | = | 0.04 | nM | 10.4 | In vitro inhibition constants using recombinant human renin assay | 2066983 |
| Renin | IC50 | = | 0.11 | nM | 9.96 | In vitro inhibitory activity against human plasma renin | 3275777 |
| Renin | IC50 | = | 0.26 | nM | 9.59 | In vitro inhibition of human renin by radio-immuno assay of angiotensin I (ANG I... | 2066983 |
| Cathepsin D | IC50 | = | 6300.0 | nM | 5.2 | Inhibition of bovine cathepsin D | 3531518 |
| Pepsin A | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of porcine pepsin | 3531518 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2066983 | 10.1021/jm00111a028 | Renin | 2 |
| 3531518 | 10.1021/jm00160a049 | Renin | 1 |
| 3531518 | 10.1021/jm00160a049 | Pepsin A | 1 |
| 3531518 | 10.1021/jm00160a049 | Cathepsin D | 1 |
| 3275777 | 10.1021/jm00396a006 | Renin | 1 |
| 2066983 | 10.1021/jm00111a028 | ADMET | 1 |
| 10617675 | - | Bile salt export pump | 1 |
| 9103510 | - | Multidrug resistance protein 1a | 1 |
| 10617675 | - | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine