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Compound Detail

CHEMBL101874

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

Basic Information

ChEMBL ID CHEMBL101874
Phase Preclinical
Structure Type BOTH
InChI Key HSIRWURLJCQVII-MRHHCFRNSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

813.0
MW (Da)
2.45
ALogP
10
HBA
7
HBD
238.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H64N8O9
MW 813.01
Aromatic Rings 2
Heavy Atoms 58
NP-Likeness -0.17

Activity Summary

IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin-1
CHEMBL2615
 IC50 6.3 6.3 500.0 1
Renin
CHEMBL286
 IC50 5.85 5.85 1400.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1667 hr Bos taurus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin-1 IC50 = 500.0 nM 6.3 Inhibitory activity against mouse renin 3276890
Renin IC50 = 1400.0 nM 5.85 Inhibitory activity against human renin 3276890

Literature References

PubMed DOI Target Context # Activities
3276890 10.1021/jm00397a003 Pepsin A 2
3276890 10.1021/jm00397a003 Cathepsin D 2
3276890 10.1021/jm00397a003 Renin 1
3276890 10.1021/jm00397a003 Renin-1 1
3276890 10.1021/jm00397a003 Bos taurus 1

Data from ChEMBL 36 via Core Engine