Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3962847

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCCC1=NC2(CCCC2)C(=O)N1Cc1cccc2c1ccn2-c1ccccc1-c1nnn[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3962847
Phase Preclinical
Structure Type MOL
InChI Key XEFGDDIIEDXXQO-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
5.44
ALogP
6
HBA
1
HBD
92.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31N7O
MW 481.60
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 8.21
Ki 1 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.33 8.33 4.7 1
Unchecked
CHEMBL612545
 IC50 8.21 8.21 6.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4.67 nM 8.33 Displacement of 125I-Ang2 from AT1 receptor in SPF Sprague-Dawley rat vascular s... 27474928
Unchecked IC50 = 6.15 nM 8.21 Displacement of 125I-Ang2 from AT1 receptor in SPF Sprague-Dawley rat vascular s... 27474928

Literature References

PubMed DOI Target Context # Activities
27474928 10.1016/j.ejmech.2016.07.023 Unchecked 2
27474928 10.1016/j.ejmech.2016.07.023 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine