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Compound Detail

CHEMBL2028991

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CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2028991
Phase Preclinical
Structure Type MOL
InChI Key ZOAVSRHEYNKAIW-MHNOLCRISA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

1077.3
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C57H80N12O9
MW 1077.34

Activity Summary

Ki 11 meas. best 9.8
IC50 2 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 Ki 9.8 9.305 0.2 4
Renin
CHEMBL286
 IC50 9.77 9.245 0.2 2
Mus musculus
CHEMBL375
 Ki 8.68 8.68 2.1 1
Renin
CHEMBL2322
 Ki 7.68 7.63 21.0 2
Cathepsin D
CHEMBL2581
 Ki 7.57 7.57 27.0 1
Pepsin A
CHEMBL2714
 Ki 7.55 7.55 28.0 1
Rhizopuspepsin
CHEMBL4253
 Ki 6.64 6.64 230.0 1
Angiotensin-converting enzyme
CHEMBL2625
 Ki 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin Ki = 0.16 nM 9.8 Inhibition of human kidney renin 3906131
Renin IC50 = 0.17 nM 9.77 Inhibition of human plasma renin 3906131
Renin Ki = 0.19 nM 9.72 The compound was tested for inhibition of rhesus monkey plasma renin. 3906131
Renin Ki = 0.54 nM 9.27 The compound was tested for inhibition of rabbit plasma renin. 3906131
Renin IC50 = 1.9 nM 8.72 Inhibition of Renin 3906131
Mus musculus Ki = 2.1 nM 8.68 The compound was tested for inhibition of mouse submaxillary renin. 3906131
Renin Ki = 3.7 nM 8.43 The compound was tested for inhibition of hog kidney renin. 3906131
Renin Ki = 21.0 nM 7.68 The compound was tested for inhibition of rat plasma renin at pH of 7.4. 3906131
Renin Ki = 26.0 nM 7.58 The compound was tested for inhibition of rat plasma renin at pH of 6.0. 3906131
Cathepsin D Ki = 27.0 nM 7.57 The compound was tested for inhibition of rabbit liver cathepsin D. 3906131
Pepsin A Ki = 28.0 nM 7.55 The compound was tested for inhibition of porcine pepsin. 3906131
Rhizopuspepsin Ki = 230.0 nM 6.64 Inhibition of rhizopuspepsin 3906131
Angiotensin-converting enzyme Ki = 12000.0 nM 4.92 The compound was tested for inhibition of Angiotensin I converting enzyme 3906131

Literature References

PubMed DOI Target Context # Activities
3906131 10.1021/jm00150a007 Renin 8
3906131 10.1021/jm00150a007 Mus musculus 1
3906131 10.1021/jm00150a007 Pepsin A 1
3906131 10.1021/jm00150a007 Cathepsin D 1
3906131 10.1021/jm00150a007 Rhizopuspepsin 1
3906131 10.1021/jm00150a007 Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine