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Compound Detail

CHEMBL100924

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CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(O)CC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100924
Phase Preclinical
Structure Type MOL
InChI Key RXSIQCVCJCHLJO-INTQXLQLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

811.9
MW (Da)
0.66
ALogP
10
HBA
7
HBD
250.7
PSA (Ų)
0.06
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H53N9O8
MW 811.94
Aromatic Rings 4
Heavy Atoms 59
NP-Likeness 0.05

Activity Summary

IC50 2 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 8.42 8.42 3.8 1
Renin
CHEMBL2322
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 3.8 nM 8.42 In vitro inhibitory activity against human plasma renin 3275777
Renin IC50 = 2400.0 nM 5.62 In vitro inhibitory activity towards porcine kidney renin 3275777

Literature References

PubMed DOI Target Context # Activities
3275777 10.1021/jm00396a006 Renin 2

Data from ChEMBL 36 via Core Engine