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Compound Detail

CHEMBL298510

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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(C)c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL298510
Phase Preclinical
Structure Type MOL
InChI Key FCXGXFYPZHSKTG-LKSYIKKFSA-N
1
Targets
10
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

826.0
MW (Da)
5.42
ALogP
8
HBA
7
HBD
203.6
PSA (Ų)
0.06
QED
3
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H63N7O7
MW 826.05
Aromatic Rings 4
Heavy Atoms 60
NP-Likeness -0.07

Activity Summary

Ki 6 meas. best 9.01
IC50 4 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 Ki 9.01 7.25 1.0 6
Renin
CHEMBL286
 IC50 7.96 7.355 11.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin Ki = 0.98 nM 9.01 Inhibition of purified human kidney renin, fluorometric assay using a synthetic ... 3309316
Renin IC50 = 11.0 nM 7.96 Inhibition of hog kidney renin at 10e-9 M concentration 3309316
Renin Ki = 13.0 nM 7.89 Inhibition of purified human kidney renin, radioimmunoassay using a synthetic te... 3309316
Renin IC50 = 14.0 nM 7.85 Inhibition of hog kidney renin at 10e-9 M concentration 3309316
Renin IC50 = 51.0 nM 7.29 Inhibition of human plasma renin at 10e-9 M concentration 3309316
Renin Ki = 130.0 nM 6.89 Inhibition of purified human kidney renin, fluorometric assay using a synthetic ... 3309316
Renin Ki = 140.0 nM 6.85 Inhibition of purified human kidney renin, radioimmunoassay using the natural su... 3309316
Renin Ki = 230.0 nM 6.64 Inhibition of purified human kidney renin, radioimmunoassay using a synthetic te... 3309316
Renin IC50 = 484.0 nM 6.32 Inhibition of human plasma renin at 10e-9 M concentration 3309316
Renin Ki = 600.0 nM 6.22 Inhibition of purified human kidney renin, radioimmunoassay using the natural su... 3309316

Literature References

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

Data from ChEMBL 36 via Core Engine