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Compound Detail

CHEMBL53112

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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(Cc1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL53112
Phase Preclinical
Structure Type MOL
InChI Key RDIHBRMRBRGJRM-KNNFAOMSSA-N
1
Targets
15
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

852.1
MW (Da)
5.49
ALogP
8
HBA
7
HBD
203.6
PSA (Ų)
0.05
QED
3
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C48H65N7O7
MW 852.09
Aromatic Rings 4
Heavy Atoms 62
NP-Likeness -0.01

Activity Summary

Ki 9 meas. best 7.7
IC50 6 meas. best 8.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 8.16 7.3067 6.9 6
Renin
CHEMBL286
 Ki 7.7 7.2333 20.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 6.9 nM 8.16 Inhibition of hog kidney renin at 10e-9 M concentration 3309316
Renin Ki = 20.0 nM 7.7 Inhibition of purified human kidney renin, radioimmunoassay using a synthetic te... 3309316
Renin IC50 = 21.0 nM 7.68 Inhibition of human plasma renin at 10e-9 M concentration 3309316
Renin IC50 = 22.0 nM 7.66 Inhibition of hog kidney renin at 10e-9 M concentration 3309316
Renin IC50 = 23.0 nM 7.64 Inhibition of hog kidney renin at 10e-9 M concentration 3309316
Renin Ki = 27.0 nM 7.57 Inhibition of purified human kidney renin, fluorometric assay using a synthetic ... 3309316
Renin Ki = 28.0 nM 7.55 Inhibition of purified human kidney renin, fluorometric assay using a synthetic ... 3309316
Renin Ki = 29.0 nM 7.54 Inhibition of purified human kidney renin, fluorometric assay using a synthetic ... 3309316
Renin Ki = 36.0 nM 7.44 Inhibition of purified human kidney renin, radioimmunoassay using the natural su... 3309316
Renin Ki = 38.0 nM 7.42 Inhibition of purified human kidney renin, radioimmunoassay using a synthetic te... 3309316
Renin Ki = 68.0 nM 7.17 Inhibition of purified human kidney renin, radioimmunoassay using a synthetic te... 3309316
Renin IC50 = 151.0 nM 6.82 Inhibition of human plasma renin at 10e-9 M concentration 3309316
Renin Ki = 280.0 nM 6.55 Inhibition of purified human kidney renin, radioimmunoassay using the natural su... 3309316
Renin Ki = 700.0 nM 6.16 Inhibition of purified human kidney renin, radioimmunoassay using the natural su... 3309316
Renin IC50 = 1326.0 nM 5.88 Inhibition of human plasma renin at 10e-9 M concentration 3309316

Literature References

PubMed DOI Target Context # Activities
3309316 10.1021/jm00393a029 Renin 15

Data from ChEMBL 36 via Core Engine