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Compound Detail

CHEMBL53099

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CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)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 CHEMBL53099
Phase Preclinical
Structure Type MOL
InChI Key NFNRQMKMRMLZTP-KIKGKDENSA-N
1
Targets
10
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

819.0
MW (Da)
2.60
ALogP
9
HBA
8
HBD
246.7
PSA (Ų)
0.07
QED
2
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H62N8O8
MW 819.02
Aromatic Rings 3
Heavy Atoms 59
NP-Likeness 0.06

Activity Summary

Ki 6 meas. best 7.44
IC50 4 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 Ki 7.44 6.7833 36.0 6
Renin
CHEMBL286
 IC50 7.2 6.9025 63.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin Ki = 36.0 nM 7.44 Inhibition of purified human kidney renin, fluorometric assay using a synthetic ... 3309316
Renin IC50 = 63.0 nM 7.2 Inhibition of hog kidney renin at 10e-9 M concentration 3309316
Renin Ki = 70.0 nM 7.16 Inhibition of purified human kidney renin, radioimmunoassay using the natural su... 3309316
Renin Ki = 120.0 nM 6.92 Inhibition of purified human kidney renin, radioimmunoassay using the natural su... 3309316
Renin IC50 = 140.0 nM 6.85 Inhibition of human plasma renin at 10e-9 M concentration 3309316
Renin IC50 = 164.0 nM 6.79 Inhibition of human plasma renin at 10e-9 M concentration 3309316
Renin IC50 = 170.0 nM 6.77 Inhibition of hog kidney renin at 10e-9 M concentration 3309316
Renin Ki = 190.0 nM 6.72 Inhibition of purified human kidney renin, fluorometric assay using a synthetic ... 3309316
Renin Ki = 350.0 nM 6.46 Inhibition of purified human kidney renin, radioimmunoassay using a synthetic te... 3309316
Renin Ki = 1000.0 nM 6.0 Inhibition of purified human kidney renin, radioimmunoassay using a synthetic te... 3309316

Literature References

PubMed DOI Target Context # Activities
3309316 10.1021/jm00393a029 Renin 10

Data from ChEMBL 36 via Core Engine