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Compound Detail

CHEMBL1276281

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CCc1nc(N)nc(NCCc2ccccc2NC(=O)c2ccc(N)c(OC)c2)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1276281
Phase Preclinical
Structure Type MOL
InChI Key SQXBOADNRXSHPF-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

653.8
MW (Da)
5.33
ALogP
10
HBA
4
HBD
166.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H43N7O5
MW 653.78
Aromatic Rings 4
Heavy Atoms 48
NP-Likeness -0.96

Activity Summary

IC50 1 meas. best 6.47
Kd 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 Kd 6.57 6.57 270.0 1
Renin
CHEMBL286
 IC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin Kd = 270.0 nM 6.57 Binding affinity to human recombinant renin by isothermal titration calorimetry 20731374
Renin IC50 = 340.0 nM 6.47 Inhibition of human recombinant renin in buffer 20731374

Literature References

PubMed DOI Target Context # Activities
20731374 10.1021/jm901885s Renin 2

Data from ChEMBL 36 via Core Engine