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Compound Detail

CHEMBL300498

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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)NC(c1ccccc1)C(O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL300498
Phase Preclinical
Structure Type MOL
InChI Key XISJEIAEBUULQA-DKTARQFNSA-N
1
Targets
10
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

868.1
MW (Da)
4.98
ALogP
9
HBA
8
HBD
223.9
PSA (Ų)
0.05
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 C48H65N7O8
MW 868.09
Aromatic Rings 4
Heavy Atoms 63
NP-Likeness 0.07

Activity Summary

Ki 6 meas. best 9.92
IC50 4 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 Ki 9.92 7.9867 0.1 6
Renin
CHEMBL286
 IC50 7.62 6.905 24.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin Ki = 0.12 nM 9.92 Inhibition of purified human kidney renin, fluorometric assay using a synthetic ... 3309316
Renin Ki = 0.2 nM 9.7 Inhibition of purified human kidney renin, radioimmunoassay using a synthetic te... 3309316
Renin IC50 = 24.0 nM 7.62 Inhibition of hog kidney renin at 10e-9 M concentration 3309316
Renin Ki = 28.0 nM 7.55 Inhibition of purified human kidney renin, fluorometric assay using a synthetic ... 3309316
Renin Ki = 47.0 nM 7.33 Inhibition of purified human kidney renin, radioimmunoassay using a synthetic te... 3309316
Renin IC50 = 90.0 nM 7.05 Inhibition of hog kidney renin at 10e-9 M concentration 3309316
Renin Ki = 110.0 nM 6.96 Inhibition of purified human kidney renin, radioimmunoassay using the natural su... 3309316
Renin IC50 = 134.0 nM 6.87 Inhibition of human plasma renin at 10e-9 M concentration 3309316
Renin Ki = 350.0 nM 6.46 Inhibition of purified human kidney renin, radioimmunoassay using the natural su... 3309316
Renin IC50 = 841.0 nM 6.08 Inhibition of human plasma renin at 10e-9 M concentration 3309316

Literature References

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

Data from ChEMBL 36 via Core Engine